Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6336. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition S tates and Reactivity\bond_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- bond_opt -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.27551 1.44572 0. H 1.28088 1.82901 0. C -0.27551 1.06494 1.20813 H 0.19009 1.36258 2.12938 H -1.32808 0.86837 1.27493 C -0.27551 1.06494 -1.20813 H -1.32808 0.86837 -1.27493 H 0.19009 1.36258 -2.12938 C -0.27551 -1.44572 0. H -1.28088 -1.82901 0. C 0.27551 -1.06494 1.20813 H -0.19009 -1.36258 2.12938 H 1.32808 -0.86837 1.27493 C 0.27551 -1.06494 -1.20813 H 1.32808 -0.86837 -1.27493 H -0.19009 -1.36258 -2.12938 Add virtual bond connecting atoms C11 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.16D+00. The following ModRedundant input section has been read: B 6 14 D B 3 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3814 estimate D2E/DX2 ! ! R3 R(1,6) 1.3814 estimate D2E/DX2 ! ! R4 R(3,4) 1.0743 estimate D2E/DX2 ! ! R5 R(3,5) 1.0728 estimate D2E/DX2 ! ! R6 R(3,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0728 estimate D2E/DX2 ! ! R8 R(6,8) 1.0743 estimate D2E/DX2 ! ! R9 R(6,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3814 estimate D2E/DX2 ! ! R12 R(9,14) 1.3814 estimate D2E/DX2 ! ! R13 R(11,12) 1.0743 estimate D2E/DX2 ! ! R14 R(11,13) 1.0728 estimate D2E/DX2 ! ! R15 R(14,15) 1.0728 estimate D2E/DX2 ! ! R16 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.0938 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.0938 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.9924 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0494 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.7561 estimate D2E/DX2 ! ! A6 A(1,3,11) 99.6112 estimate D2E/DX2 ! ! A7 A(4,3,5) 114.998 estimate D2E/DX2 ! ! A8 A(4,3,11) 99.1884 estimate D2E/DX2 ! ! A9 A(5,3,11) 93.919 estimate D2E/DX2 ! ! A10 A(1,6,7) 119.7561 estimate D2E/DX2 ! ! A11 A(1,6,8) 120.0494 estimate D2E/DX2 ! ! A12 A(1,6,14) 99.6112 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.998 estimate D2E/DX2 ! ! A14 A(7,6,14) 93.919 estimate D2E/DX2 ! ! A15 A(8,6,14) 99.1884 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.0938 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.0938 estimate D2E/DX2 ! ! A18 A(11,9,14) 121.9924 estimate D2E/DX2 ! ! A19 A(3,11,9) 99.6112 estimate D2E/DX2 ! ! A20 A(3,11,12) 99.1884 estimate D2E/DX2 ! ! A21 A(3,11,13) 93.919 estimate D2E/DX2 ! ! A22 A(9,11,12) 120.0494 estimate D2E/DX2 ! ! A23 A(9,11,13) 119.7561 estimate D2E/DX2 ! ! A24 A(12,11,13) 114.998 estimate D2E/DX2 ! ! A25 A(6,14,9) 99.6112 estimate D2E/DX2 ! ! A26 A(6,14,15) 93.919 estimate D2E/DX2 ! ! A27 A(6,14,16) 99.1884 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.7561 estimate D2E/DX2 ! ! A29 A(9,14,16) 120.0494 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.998 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 14.4395 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 167.7017 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -92.1232 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 178.7777 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -27.96 estimate D2E/DX2 ! ! D6 D(6,1,3,11) 72.215 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -167.7017 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -14.4395 estimate D2E/DX2 ! ! D9 D(2,1,6,14) 92.1232 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 27.96 estimate D2E/DX2 ! ! D11 D(3,1,6,8) -178.7777 estimate D2E/DX2 ! ! D12 D(3,1,6,14) -72.215 estimate D2E/DX2 ! ! D13 D(1,3,11,9) -54.9932 estimate D2E/DX2 ! ! D14 D(1,3,11,12) -177.804 estimate D2E/DX2 ! ! D15 D(1,3,11,13) 66.0816 estimate D2E/DX2 ! ! D16 D(4,3,11,9) -177.804 estimate D2E/DX2 ! ! D17 D(4,3,11,12) 59.3851 estimate D2E/DX2 ! ! D18 D(4,3,11,13) -56.7293 estimate D2E/DX2 ! ! D19 D(5,3,11,9) 66.0816 estimate D2E/DX2 ! ! D20 D(5,3,11,12) -56.7293 estimate D2E/DX2 ! ! D21 D(5,3,11,13) -172.8437 estimate D2E/DX2 ! ! D22 D(1,6,14,9) 54.9932 estimate D2E/DX2 ! ! D23 D(1,6,14,15) -66.0816 estimate D2E/DX2 ! ! D24 D(1,6,14,16) 177.804 estimate D2E/DX2 ! ! D25 D(7,6,14,9) -66.0816 estimate D2E/DX2 ! ! D26 D(7,6,14,15) 172.8437 estimate D2E/DX2 ! ! D27 D(7,6,14,16) 56.7293 estimate D2E/DX2 ! ! D28 D(8,6,14,9) 177.804 estimate D2E/DX2 ! ! D29 D(8,6,14,15) 56.7293 estimate D2E/DX2 ! ! D30 D(8,6,14,16) -59.3851 estimate D2E/DX2 ! ! D31 D(10,9,11,3) -92.1232 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 14.4395 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 167.7017 estimate D2E/DX2 ! ! D34 D(14,9,11,3) 72.215 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 178.7777 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -27.96 estimate D2E/DX2 ! ! D37 D(10,9,14,6) 92.1232 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -167.7017 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -14.4395 estimate D2E/DX2 ! ! D40 D(11,9,14,6) -72.215 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 27.96 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -178.7777 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275508 1.445720 0.000000 2 1 0 1.280878 1.829012 0.000000 3 6 0 -0.275508 1.064939 1.208134 4 1 0 0.190094 1.362583 2.129377 5 1 0 -1.328077 0.868372 1.274934 6 6 0 -0.275508 1.064939 -1.208134 7 1 0 -1.328077 0.868372 -1.274934 8 1 0 0.190094 1.362583 -2.129377 9 6 0 -0.275508 -1.445720 0.000000 10 1 0 -1.280878 -1.829012 0.000000 11 6 0 0.275508 -1.064939 1.208134 12 1 0 -0.190094 -1.362583 2.129377 13 1 0 1.328077 -0.868372 1.274934 14 6 0 0.275508 -1.064939 -1.208134 15 1 0 1.328077 -0.868372 -1.274934 16 1 0 -0.190094 -1.362583 -2.129377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075957 0.000000 3 C 1.381376 2.113228 0.000000 4 H 2.132711 2.437543 1.074274 0.000000 5 H 2.128443 3.058584 1.072848 1.810845 0.000000 6 C 1.381376 2.113228 2.416268 3.382951 2.704102 7 H 2.128443 3.058584 2.704102 3.760110 2.549869 8 H 2.132711 2.437543 3.382951 4.258755 3.760110 9 C 2.943474 3.625770 2.786216 3.554940 2.844007 10 H 3.625770 4.465841 3.293222 4.109050 2.983884 11 C 2.786216 3.293222 2.200000 2.597855 2.512695 12 H 3.554940 4.109050 2.597855 2.751559 2.646174 13 H 2.844007 2.983884 2.512695 2.646174 3.173551 14 C 2.786216 3.293222 3.267775 4.127850 3.531969 15 H 2.844007 2.983884 3.531969 4.226287 4.071027 16 H 3.554940 4.109050 4.127850 5.070312 4.226287 6 7 8 9 10 6 C 0.000000 7 H 1.072848 0.000000 8 H 1.074274 1.810845 0.000000 9 C 2.786216 2.844007 3.554940 0.000000 10 H 3.293222 2.983884 4.109050 1.075957 0.000000 11 C 3.267775 3.531969 4.127850 1.381376 2.113228 12 H 4.127850 4.226287 5.070312 2.132711 2.437543 13 H 3.531969 4.071027 4.226287 2.128443 3.058584 14 C 2.200000 2.512695 2.597855 1.381376 2.113228 15 H 2.512695 3.173551 2.646174 2.128443 3.058584 16 H 2.597855 2.646174 2.751559 2.132711 2.437543 11 12 13 14 15 11 C 0.000000 12 H 1.074274 0.000000 13 H 1.072848 1.810845 0.000000 14 C 2.416268 3.382951 2.704102 0.000000 15 H 2.704102 3.760110 2.549869 1.072848 0.000000 16 H 3.382951 4.258755 3.760110 1.074274 1.810845 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275508 1.445720 0.000000 2 1 0 1.280878 1.829012 0.000000 3 6 0 -0.275508 1.064939 1.208134 4 1 0 0.190094 1.362583 2.129377 5 1 0 -1.328077 0.868372 1.274934 6 6 0 -0.275508 1.064939 -1.208134 7 1 0 -1.328077 0.868372 -1.274934 8 1 0 0.190094 1.362583 -2.129377 9 6 0 -0.275508 -1.445720 0.000000 10 1 0 -1.280878 -1.829012 0.000000 11 6 0 0.275508 -1.064939 1.208134 12 1 0 -0.190094 -1.362583 2.129377 13 1 0 1.328077 -0.868372 1.274934 14 6 0 0.275508 -1.064939 -1.208134 15 1 0 1.328077 -0.868372 -1.274934 16 1 0 -0.190094 -1.362583 -2.129377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5607523 3.6649631 2.3303533 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7242756921 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.29D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BU) (AU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615184972 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17053 -11.16988 -11.16963 -11.16938 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08955 -1.03940 -0.94007 -0.87944 Alpha occ. eigenvalues -- -0.75811 -0.74725 -0.65311 -0.63691 -0.60335 Alpha occ. eigenvalues -- -0.57883 -0.52966 -0.51249 -0.50415 -0.49616 Alpha occ. eigenvalues -- -0.47976 -0.30267 -0.30059 Alpha virt. eigenvalues -- 0.15805 0.16895 0.28184 0.28804 0.31318 Alpha virt. eigenvalues -- 0.31963 0.32719 0.32986 0.37696 0.38171 Alpha virt. eigenvalues -- 0.38740 0.38752 0.41744 0.53955 0.53995 Alpha virt. eigenvalues -- 0.58243 0.58633 0.87528 0.88080 0.88569 Alpha virt. eigenvalues -- 0.93216 0.98201 0.99652 1.06230 1.07146 Alpha virt. eigenvalues -- 1.07224 1.08344 1.11644 1.13242 1.18317 Alpha virt. eigenvalues -- 1.24306 1.30010 1.30327 1.31634 1.33886 Alpha virt. eigenvalues -- 1.34743 1.38115 1.40402 1.41085 1.43302 Alpha virt. eigenvalues -- 1.46206 1.51083 1.60776 1.64761 1.65665 Alpha virt. eigenvalues -- 1.75774 1.86347 1.97305 2.23392 2.26177 Alpha virt. eigenvalues -- 2.66220 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272800 0.405870 0.441358 -0.046077 -0.051689 0.441358 2 H 0.405870 0.464266 -0.040909 -0.002137 0.002196 -0.040909 3 C 0.441358 -0.040909 5.304092 0.389715 0.397102 -0.105912 4 H -0.046077 -0.002137 0.389715 0.470869 -0.023623 0.003059 5 H -0.051689 0.002196 0.397102 -0.023623 0.469735 0.000587 6 C 0.441358 -0.040909 -0.105912 0.003059 0.000587 5.304092 7 H -0.051689 0.002196 0.000587 -0.000016 0.001814 0.397102 8 H -0.046077 -0.002137 0.003059 -0.000058 -0.000016 0.389715 9 C -0.038592 0.000027 -0.036340 0.000512 -0.003743 -0.036340 10 H 0.000027 0.000003 0.000132 -0.000007 0.000267 0.000132 11 C -0.036340 0.000132 0.096326 -0.006561 -0.011851 -0.016819 12 H 0.000512 -0.000007 -0.006561 -0.000047 -0.000246 0.000123 13 H -0.003743 0.000267 -0.011851 -0.000246 0.000524 0.000322 14 C -0.036340 0.000132 -0.016819 0.000123 0.000322 0.096326 15 H -0.003743 0.000267 0.000322 -0.000005 0.000002 -0.011851 16 H 0.000512 -0.000007 0.000123 0.000000 -0.000005 -0.006561 7 8 9 10 11 12 1 C -0.051689 -0.046077 -0.038592 0.000027 -0.036340 0.000512 2 H 0.002196 -0.002137 0.000027 0.000003 0.000132 -0.000007 3 C 0.000587 0.003059 -0.036340 0.000132 0.096326 -0.006561 4 H -0.000016 -0.000058 0.000512 -0.000007 -0.006561 -0.000047 5 H 0.001814 -0.000016 -0.003743 0.000267 -0.011851 -0.000246 6 C 0.397102 0.389715 -0.036340 0.000132 -0.016819 0.000123 7 H 0.469735 -0.023623 -0.003743 0.000267 0.000322 -0.000005 8 H -0.023623 0.470869 0.000512 -0.000007 0.000123 0.000000 9 C -0.003743 0.000512 5.272800 0.405870 0.441358 -0.046077 10 H 0.000267 -0.000007 0.405870 0.464266 -0.040909 -0.002137 11 C 0.000322 0.000123 0.441358 -0.040909 5.304092 0.389715 12 H -0.000005 0.000000 -0.046077 -0.002137 0.389715 0.470869 13 H 0.000002 -0.000005 -0.051689 0.002196 0.397102 -0.023623 14 C -0.011851 -0.006561 0.441358 -0.040909 -0.105912 0.003059 15 H 0.000524 -0.000246 -0.051689 0.002196 0.000587 -0.000016 16 H -0.000246 -0.000047 -0.046077 -0.002137 0.003059 -0.000058 13 14 15 16 1 C -0.003743 -0.036340 -0.003743 0.000512 2 H 0.000267 0.000132 0.000267 -0.000007 3 C -0.011851 -0.016819 0.000322 0.000123 4 H -0.000246 0.000123 -0.000005 0.000000 5 H 0.000524 0.000322 0.000002 -0.000005 6 C 0.000322 0.096326 -0.011851 -0.006561 7 H 0.000002 -0.011851 0.000524 -0.000246 8 H -0.000005 -0.006561 -0.000246 -0.000047 9 C -0.051689 0.441358 -0.051689 -0.046077 10 H 0.002196 -0.040909 0.002196 -0.002137 11 C 0.397102 -0.105912 0.000587 0.003059 12 H -0.023623 0.003059 -0.000016 -0.000058 13 H 0.469735 0.000587 0.001814 -0.000016 14 C 0.000587 5.304092 0.397102 0.389715 15 H 0.001814 0.397102 0.469735 -0.023623 16 H -0.000016 0.389715 -0.023623 0.470869 Mulliken charges: 1 1 C -0.248146 2 H 0.210750 3 C -0.414425 4 H 0.214500 5 H 0.218624 6 C -0.414425 7 H 0.218624 8 H 0.214500 9 C -0.248146 10 H 0.210750 11 C -0.414425 12 H 0.214500 13 H 0.218624 14 C -0.414425 15 H 0.218624 16 H 0.214500 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037396 3 C 0.018698 6 C 0.018698 9 C -0.037396 11 C 0.018698 14 C 0.018698 Electronic spatial extent (au): = 594.6134 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6906 YY= -43.8972 ZZ= -35.6174 XY= 2.0512 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0444 YY= -5.1621 ZZ= 3.1177 XY= 2.0512 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.4385 YYYY= -440.5150 ZZZZ= -307.7748 XXXY= 5.6603 XXXZ= 0.0000 YYYX= 17.7240 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -79.2111 XXZZ= -68.9675 YYZZ= -116.1823 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.0987 N-N= 2.277242756921D+02 E-N=-9.937211180172D+02 KE= 2.311155925818D+02 Symmetry AG KE= 7.469757038931D+01 Symmetry BG KE= 3.950932807071D+01 Symmetry AU KE= 4.126198254224D+01 Symmetry BU KE= 7.564671157951D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023605 0.000106966 0.000000000 2 1 0.000018812 0.000034975 0.000000000 3 6 0.002872632 -0.010929872 -0.000130003 4 1 0.000025281 -0.000022269 -0.000032484 5 1 -0.000049451 -0.000005013 0.000016985 6 6 0.002872632 -0.010929872 0.000130003 7 1 -0.000049451 -0.000005013 -0.000016985 8 1 0.000025281 -0.000022269 0.000032484 9 6 0.000023605 -0.000106966 0.000000000 10 1 -0.000018812 -0.000034975 0.000000000 11 6 -0.002872632 0.010929872 -0.000130003 12 1 -0.000025281 0.000022269 -0.000032484 13 1 0.000049451 0.000005013 0.000016985 14 6 -0.002872632 0.010929872 0.000130003 15 1 0.000049451 0.000005013 -0.000016985 16 1 -0.000025281 0.000022269 0.000032484 ------------------------------------------------------------------- Cartesian Forces: Max 0.010929872 RMS 0.003262703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011252034 RMS 0.001696708 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071901 RMS(Int)= 0.00014018 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275609 1.445092 0.000031 2 1 0 1.280962 1.828429 0.000079 3 6 0 -0.275194 1.063748 1.208095 4 1 0 0.190501 1.361115 2.129381 5 1 0 -1.327753 0.867133 1.274915 6 6 0 -0.275585 1.064825 -1.208173 7 1 0 -1.328146 0.868211 -1.274954 8 1 0 0.189896 1.362788 -2.129374 9 6 0 -0.275609 -1.445092 0.000031 10 1 0 -1.280962 -1.828429 0.000079 11 6 0 0.275194 -1.063748 1.208095 12 1 0 -0.190501 -1.361115 2.129381 13 1 0 1.327753 -0.867133 1.274915 14 6 0 0.275585 -1.064825 -1.208173 15 1 0 1.328146 -0.868211 -1.274954 16 1 0 -0.189896 -1.362788 -2.129374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075957 0.000000 3 C 1.381385 2.113211 0.000000 4 H 2.132704 2.437502 1.074274 0.000000 5 H 2.128411 3.058544 1.072848 1.810863 0.000000 6 C 1.381367 2.113245 2.416269 3.382941 2.704046 7 H 2.128476 3.058623 2.704159 3.760151 2.549869 8 H 2.132718 2.437584 3.382962 4.258755 3.760068 9 C 2.942278 3.624755 2.784546 3.553334 2.842309 10 H 3.624755 4.464982 3.291741 4.107593 2.982189 11 C 2.784546 3.291741 2.197537 2.595362 2.510420 12 H 3.553334 4.107593 2.595362 2.748763 2.643586 13 H 2.842309 2.982189 2.510420 2.643586 3.171655 14 C 2.785577 3.292655 3.266884 4.126947 3.531130 15 H 2.843377 2.983254 3.531105 4.225355 4.070264 16 H 3.554609 4.108754 4.127233 5.069649 4.225689 6 7 8 9 10 6 C 0.000000 7 H 1.072848 0.000000 8 H 1.074274 1.810826 0.000000 9 C 2.785577 2.843377 3.554609 0.000000 10 H 3.292655 2.983254 4.108754 1.075957 0.000000 11 C 3.266884 3.531105 4.127233 1.381385 2.113211 12 H 4.126947 4.225355 5.069649 2.132704 2.437502 13 H 3.531130 4.070264 4.225689 2.128411 3.058544 14 C 2.199817 2.512576 2.597933 1.381367 2.113245 15 H 2.512576 3.173492 2.646318 2.128476 3.058623 16 H 2.597933 2.646318 2.751909 2.132718 2.437584 11 12 13 14 15 11 C 0.000000 12 H 1.074274 0.000000 13 H 1.072848 1.810863 0.000000 14 C 2.416269 3.382941 2.704046 0.000000 15 H 2.704159 3.760151 2.549869 1.072848 0.000000 16 H 3.382962 4.258755 3.760068 1.074274 1.810826 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C02H [SGH(C2H2),X(C4H8)] New FWG=C02 [X(C6H10)] Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275370 1.445137 0.000041 2 1 0 1.280660 1.828640 0.000089 3 6 0 -0.275370 1.063703 1.208105 4 1 0 0.190276 1.361147 2.129391 5 1 0 -1.327896 0.866914 1.274925 6 6 0 -0.275761 1.064779 -1.208163 7 1 0 -1.328290 0.867991 -1.274944 8 1 0 0.189671 1.362819 -2.129364 9 6 0 -0.275370 -1.445137 0.000041 10 1 0 -1.280660 -1.828640 0.000089 11 6 0 0.275370 -1.063703 1.208105 12 1 0 -0.190276 -1.361147 2.129391 13 1 0 1.327896 -0.866914 1.274925 14 6 0 0.275761 -1.064779 -1.208163 15 1 0 1.328290 -0.867991 -1.274944 16 1 0 -0.189671 -1.362819 -2.129364 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5608176 3.6683935 2.3317229 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7636699490 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.75D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\bond_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000070 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615241038 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032187 0.000239786 -0.000277836 2 1 0.000020463 0.000032294 -0.000008060 3 6 0.002814325 -0.011120614 -0.000001706 4 1 0.000004677 0.000020232 -0.000031318 5 1 -0.000069584 0.000077868 0.000029034 6 6 0.002909930 -0.010729016 0.000270329 7 1 -0.000043031 -0.000019543 -0.000012916 8 1 0.000038053 -0.000038065 0.000032473 9 6 0.000032187 -0.000239786 -0.000277836 10 1 -0.000020463 -0.000032294 -0.000008060 11 6 -0.002814325 0.011120614 -0.000001706 12 1 -0.000004677 -0.000020232 -0.000031318 13 1 0.000069584 -0.000077868 0.000029034 14 6 -0.002909930 0.010729016 0.000270329 15 1 0.000043031 0.000019543 -0.000012916 16 1 -0.000038053 0.000038065 0.000032473 ------------------------------------------------------------------- Cartesian Forces: Max 0.011120614 RMS 0.003262143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011173986 RMS 0.001679167 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071901 RMS(Int)= 0.00014018 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275609 1.445092 -0.000031 2 1 0 1.280962 1.828429 -0.000079 3 6 0 -0.275585 1.064825 1.208173 4 1 0 0.189896 1.362788 2.129374 5 1 0 -1.328146 0.868211 1.274954 6 6 0 -0.275194 1.063748 -1.208095 7 1 0 -1.327753 0.867133 -1.274915 8 1 0 0.190501 1.361115 -2.129381 9 6 0 -0.275609 -1.445092 -0.000031 10 1 0 -1.280962 -1.828429 -0.000079 11 6 0 0.275585 -1.064825 1.208173 12 1 0 -0.189896 -1.362788 2.129374 13 1 0 1.328146 -0.868211 1.274954 14 6 0 0.275194 -1.063748 -1.208095 15 1 0 1.327753 -0.867133 -1.274915 16 1 0 -0.190501 -1.361115 -2.129381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075957 0.000000 3 C 1.381367 2.113245 0.000000 4 H 2.132718 2.437584 1.074274 0.000000 5 H 2.128476 3.058623 1.072848 1.810826 0.000000 6 C 1.381385 2.113211 2.416269 3.382962 2.704159 7 H 2.128411 3.058544 2.704046 3.760068 2.549869 8 H 2.132704 2.437502 3.382941 4.258755 3.760151 9 C 2.942278 3.624755 2.785577 3.554609 2.843377 10 H 3.624755 4.464982 3.292655 4.108754 2.983254 11 C 2.785577 3.292655 2.199817 2.597933 2.512576 12 H 3.554609 4.108754 2.597933 2.751909 2.646318 13 H 2.843377 2.983254 2.512576 2.646318 3.173492 14 C 2.784546 3.291741 3.266884 4.127233 3.531105 15 H 2.842309 2.982189 3.531130 4.225689 4.070264 16 H 3.553334 4.107593 4.126947 5.069649 4.225355 6 7 8 9 10 6 C 0.000000 7 H 1.072848 0.000000 8 H 1.074274 1.810863 0.000000 9 C 2.784546 2.842309 3.553334 0.000000 10 H 3.291741 2.982189 4.107593 1.075957 0.000000 11 C 3.266884 3.531130 4.126947 1.381367 2.113245 12 H 4.127233 4.225689 5.069649 2.132718 2.437584 13 H 3.531105 4.070264 4.225355 2.128476 3.058623 14 C 2.197537 2.510420 2.595362 1.381385 2.113211 15 H 2.510420 3.171655 2.643586 2.128411 3.058544 16 H 2.595362 2.643586 2.748763 2.132704 2.437502 11 12 13 14 15 11 C 0.000000 12 H 1.074274 0.000000 13 H 1.072848 1.810826 0.000000 14 C 2.416269 3.382962 2.704159 0.000000 15 H 2.704046 3.760068 2.549869 1.072848 0.000000 16 H 3.382941 4.258755 3.760151 1.074274 1.810863 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275370 1.445137 -0.000041 2 1 0 1.280660 1.828640 -0.000089 3 6 0 -0.275761 1.064779 1.208163 4 1 0 0.189671 1.362819 2.129364 5 1 0 -1.328290 0.867991 1.274944 6 6 0 -0.275370 1.063703 -1.208105 7 1 0 -1.327896 0.866914 -1.274925 8 1 0 0.190276 1.361147 -2.129391 9 6 0 -0.275370 -1.445137 -0.000041 10 1 0 -1.280660 -1.828640 -0.000089 11 6 0 0.275761 -1.064779 1.208163 12 1 0 -0.189671 -1.362819 2.129364 13 1 0 1.328290 -0.867991 1.274944 14 6 0 0.275370 -1.063703 -1.208105 15 1 0 1.327896 -0.866914 -1.274925 16 1 0 -0.190276 -1.361147 -2.129391 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5608176 3.6683935 2.3317229 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7636699490 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.75D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\bond_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615241038 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032184 0.000239787 0.000277833 2 1 0.000020459 0.000032293 0.000008059 3 6 0.002909933 -0.010729015 -0.000270335 4 1 0.000038053 -0.000038066 -0.000032470 5 1 -0.000043032 -0.000019540 0.000012918 6 6 0.002814326 -0.011120608 0.000001715 7 1 -0.000069584 0.000077864 -0.000029036 8 1 0.000004677 0.000020234 0.000031316 9 6 0.000032184 -0.000239787 0.000277833 10 1 -0.000020459 -0.000032293 0.000008059 11 6 -0.002909933 0.010729015 -0.000270335 12 1 -0.000038053 0.000038066 -0.000032470 13 1 0.000043032 0.000019540 0.000012918 14 6 -0.002814326 0.011120608 0.000001715 15 1 0.000069584 -0.000077864 -0.000029036 16 1 -0.000004677 -0.000020234 0.000031316 ------------------------------------------------------------------- Cartesian Forces: Max 0.011120608 RMS 0.003262142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011173981 RMS 0.001679166 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.05000 0.00791 0.01523 0.01790 0.02376 Eigenvalues --- 0.02413 0.03565 0.04672 0.06018 0.06105 Eigenvalues --- 0.06214 0.06347 0.06736 0.07183 0.07294 Eigenvalues --- 0.07922 0.07990 0.07994 0.08307 0.08366 Eigenvalues --- 0.08960 0.09377 0.11168 0.13939 0.15174 Eigenvalues --- 0.15475 0.16911 0.22055 0.36487 0.36487 Eigenvalues --- 0.36695 0.36695 0.36695 0.36696 0.36872 Eigenvalues --- 0.36872 0.36873 0.36874 0.44538 0.48147 Eigenvalues --- 0.48852 0.48870 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A25 1 0.62215 -0.60968 0.11282 0.11282 -0.11105 A12 R2 R11 R12 R3 1 -0.11105 0.09017 0.09017 -0.08975 -0.08975 RFO step: Lambda0=3.890445632D-07 Lambda=-6.92976233D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.03285619 RMS(Int)= 0.00119248 Iteration 2 RMS(Cart)= 0.00158183 RMS(Int)= 0.00019093 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00019093 ClnCor: largest displacement from symmetrization is 1.72D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03326 0.00003 0.00000 0.00019 0.00019 2.03345 R2 2.61042 -0.00011 0.00000 0.00187 0.00187 2.61230 R3 2.61042 -0.00011 0.00000 0.00316 0.00316 2.61358 R4 2.03008 -0.00002 0.00000 0.00052 0.00052 2.03061 R5 2.02739 0.00005 0.00000 0.00023 0.00023 2.02762 R6 4.15740 -0.01125 0.00000 -0.20997 -0.20997 3.94743 R7 2.02739 0.00005 0.00000 0.00028 0.00028 2.02767 R8 2.03008 -0.00002 0.00000 0.00054 0.00054 2.03062 R9 4.15740 -0.01125 0.00000 -0.20436 -0.20436 3.95303 R10 2.03326 0.00003 0.00000 0.00019 0.00019 2.03345 R11 2.61042 -0.00011 0.00000 0.00187 0.00187 2.61230 R12 2.61042 -0.00011 0.00000 0.00316 0.00316 2.61358 R13 2.03008 -0.00002 0.00000 0.00052 0.00052 2.03061 R14 2.02739 0.00005 0.00000 0.00023 0.00023 2.02762 R15 2.02739 0.00005 0.00000 0.00028 0.00028 2.02767 R16 2.03008 -0.00002 0.00000 0.00054 0.00054 2.03062 A1 2.06113 0.00003 0.00000 0.00290 0.00283 2.06396 A2 2.06113 0.00003 0.00000 0.00306 0.00299 2.06412 A3 2.12917 -0.00007 0.00000 -0.01522 -0.01580 2.11337 A4 2.09526 -0.00004 0.00000 -0.00772 -0.00797 2.08729 A5 2.09014 0.00003 0.00000 -0.00551 -0.00609 2.08405 A6 1.73854 0.00003 0.00000 0.01984 0.02007 1.75861 A7 2.00709 0.00001 0.00000 -0.00622 -0.00650 2.00059 A8 1.73116 -0.00001 0.00000 0.00764 0.00759 1.73875 A9 1.63920 -0.00003 0.00000 0.01572 0.01573 1.65492 A10 2.09014 0.00003 0.00000 -0.00612 -0.00670 2.08344 A11 2.09526 -0.00004 0.00000 -0.00747 -0.00771 2.08754 A12 1.73854 0.00003 0.00000 0.01891 0.01912 1.75767 A13 2.00709 0.00001 0.00000 -0.00647 -0.00679 2.00031 A14 1.63920 -0.00003 0.00000 0.01707 0.01709 1.65628 A15 1.73116 -0.00001 0.00000 0.00857 0.00851 1.73968 A16 2.06113 0.00003 0.00000 0.00290 0.00283 2.06396 A17 2.06113 0.00003 0.00000 0.00306 0.00299 2.06412 A18 2.12917 -0.00007 0.00000 -0.01522 -0.01580 2.11337 A19 1.73854 0.00003 0.00000 0.01984 0.02007 1.75861 A20 1.73116 -0.00001 0.00000 0.00764 0.00759 1.73875 A21 1.63920 -0.00003 0.00000 0.01572 0.01573 1.65492 A22 2.09526 -0.00004 0.00000 -0.00772 -0.00797 2.08729 A23 2.09014 0.00003 0.00000 -0.00551 -0.00609 2.08405 A24 2.00709 0.00001 0.00000 -0.00622 -0.00650 2.00059 A25 1.73854 0.00003 0.00000 0.01891 0.01912 1.75767 A26 1.63920 -0.00003 0.00000 0.01707 0.01709 1.65628 A27 1.73116 -0.00001 0.00000 0.00857 0.00851 1.73968 A28 2.09014 0.00003 0.00000 -0.00612 -0.00670 2.08344 A29 2.09526 -0.00004 0.00000 -0.00747 -0.00771 2.08754 A30 2.00709 0.00001 0.00000 -0.00647 -0.00679 2.00031 D1 0.25202 -0.00001 0.00000 0.02643 0.02636 0.27837 D2 2.92695 0.00000 0.00000 -0.02230 -0.02225 2.90470 D3 -1.60785 -0.00001 0.00000 0.00693 0.00694 -1.60091 D4 3.12026 -0.00004 0.00000 -0.01195 -0.01193 3.10833 D5 -0.48799 -0.00003 0.00000 -0.06068 -0.06053 -0.54853 D6 1.26039 -0.00004 0.00000 -0.03146 -0.03135 1.22904 D7 -2.92695 0.00000 0.00000 0.02422 0.02416 -2.90279 D8 -0.25202 0.00001 0.00000 -0.02597 -0.02589 -0.27790 D9 1.60785 0.00001 0.00000 -0.00586 -0.00587 1.60198 D10 0.48799 0.00003 0.00000 0.06263 0.06247 0.55047 D11 -3.12026 0.00004 0.00000 0.01244 0.01243 -3.10783 D12 -1.26039 0.00004 0.00000 0.03254 0.03244 -1.22795 D13 -0.95981 -0.00005 0.00000 -0.00450 -0.00437 -0.96418 D14 -3.10327 -0.00002 0.00000 -0.00465 -0.00461 -3.10788 D15 1.15334 -0.00002 0.00000 -0.00283 -0.00269 1.15066 D16 -3.10327 -0.00002 0.00000 -0.00465 -0.00461 -3.10788 D17 1.03647 0.00001 0.00000 -0.00480 -0.00486 1.03161 D18 -0.99011 0.00001 0.00000 -0.00298 -0.00293 -0.99304 D19 1.15334 -0.00002 0.00000 -0.00283 -0.00269 1.15066 D20 -0.99011 0.00001 0.00000 -0.00298 -0.00293 -0.99304 D21 -3.01669 0.00001 0.00000 -0.00116 -0.00100 -3.01769 D22 0.95981 0.00005 0.00000 0.00270 0.00256 0.96237 D23 -1.15334 0.00002 0.00000 0.00147 0.00133 -1.15201 D24 3.10327 0.00002 0.00000 0.00312 0.00308 3.10634 D25 -1.15334 0.00002 0.00000 0.00147 0.00133 -1.15201 D26 3.01669 -0.00001 0.00000 0.00024 0.00010 3.01679 D27 0.99011 -0.00001 0.00000 0.00189 0.00185 0.99196 D28 3.10327 0.00002 0.00000 0.00312 0.00308 3.10634 D29 0.99011 -0.00001 0.00000 0.00189 0.00185 0.99196 D30 -1.03647 -0.00001 0.00000 0.00355 0.00359 -1.03287 D31 -1.60785 -0.00001 0.00000 0.00693 0.00694 -1.60091 D32 0.25202 -0.00001 0.00000 0.02643 0.02636 0.27837 D33 2.92695 0.00000 0.00000 -0.02230 -0.02225 2.90470 D34 1.26039 -0.00004 0.00000 -0.03146 -0.03135 1.22904 D35 3.12026 -0.00004 0.00000 -0.01195 -0.01193 3.10833 D36 -0.48799 -0.00003 0.00000 -0.06068 -0.06053 -0.54853 D37 1.60785 0.00001 0.00000 -0.00586 -0.00587 1.60198 D38 -2.92695 0.00000 0.00000 0.02422 0.02416 -2.90279 D39 -0.25202 0.00001 0.00000 -0.02597 -0.02589 -0.27790 D40 -1.26039 0.00004 0.00000 0.03254 0.03244 -1.22795 D41 0.48799 0.00003 0.00000 0.06263 0.06247 0.55047 D42 -3.12026 0.00004 0.00000 0.01244 0.01243 -3.10783 Item Value Threshold Converged? Maximum Force 0.011252 0.000450 NO RMS Force 0.001697 0.000300 NO Maximum Displacement 0.102430 0.001800 NO RMS Displacement 0.034315 0.001200 NO Predicted change in Energy=-3.485269D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.281067 1.419189 0.000449 2 1 0 1.284516 1.807763 0.000994 3 6 0 -0.263207 1.010736 1.203724 4 1 0 0.197209 1.316252 2.125320 5 1 0 -1.318610 0.829061 1.269919 6 6 0 -0.263061 1.012306 -1.204204 7 1 0 -1.318800 0.832617 -1.270871 8 1 0 0.197753 1.318663 -2.125331 9 6 0 -0.281067 -1.419189 0.000449 10 1 0 -1.284516 -1.807763 0.000994 11 6 0 0.263207 -1.010736 1.203724 12 1 0 -0.197209 -1.316252 2.125320 13 1 0 1.318610 -0.829061 1.269919 14 6 0 0.263061 -1.012306 -1.204204 15 1 0 1.318800 -0.832617 -1.270871 16 1 0 -0.197753 -1.318663 -2.125331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076058 0.000000 3 C 1.382367 2.115953 0.000000 4 H 2.129015 2.436510 1.074552 0.000000 5 H 2.125740 3.056843 1.072969 1.807421 0.000000 6 C 1.383046 2.116659 2.407929 3.374902 2.696117 7 H 2.126005 3.057091 2.696224 3.750507 2.540792 8 H 2.129786 2.437525 3.374894 4.250651 3.750571 9 C 2.893507 3.586679 2.711591 3.496635 2.782566 10 H 3.586679 4.435307 3.230103 4.058046 2.926461 11 C 2.711591 3.230103 2.088890 2.503711 2.427217 12 H 3.496635 4.058046 2.503711 2.661887 2.567415 13 H 2.782566 2.926461 2.427217 2.567415 3.115172 14 C 2.713611 3.232439 3.188695 4.063527 3.466064 15 H 2.786355 2.930942 3.467610 4.172496 4.021532 16 H 3.499149 4.061148 4.063618 5.016653 4.170942 6 7 8 9 10 6 C 0.000000 7 H 1.072995 0.000000 8 H 1.074560 1.807284 0.000000 9 C 2.713611 2.786355 3.499149 0.000000 10 H 3.232439 2.930942 4.061148 1.076058 0.000000 11 C 3.188695 3.467610 4.063618 1.382367 2.115953 12 H 4.063527 4.172496 5.016653 2.129015 2.436510 13 H 3.466064 4.021532 4.170942 2.125740 3.056843 14 C 2.091856 2.431146 2.507221 1.383046 2.116659 15 H 2.431146 3.119285 2.571935 2.126005 3.057091 16 H 2.507221 2.571935 2.666818 2.129786 2.437525 11 12 13 14 15 11 C 0.000000 12 H 1.074552 0.000000 13 H 1.072969 1.807421 0.000000 14 C 2.407929 3.374902 2.696117 0.000000 15 H 2.696224 3.750507 2.540792 1.072995 0.000000 16 H 3.374894 4.250651 3.750571 1.074560 1.807284 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147793 1.439185 0.000456 2 1 0 1.110731 1.919443 0.001001 3 6 0 -0.356114 0.981859 1.203731 4 1 0 0.073876 1.328892 2.125327 5 1 0 -1.390033 0.702768 1.269925 6 6 0 -0.356114 0.983437 -1.204197 7 1 0 -1.390553 0.706291 -1.270865 8 1 0 0.074194 1.331343 -2.125324 9 6 0 -0.147793 -1.439185 0.000456 10 1 0 -1.110731 -1.919443 0.001001 11 6 0 0.356114 -0.981859 1.203731 12 1 0 -0.073876 -1.328892 2.125327 13 1 0 1.390033 -0.702768 1.269925 14 6 0 0.356114 -0.983437 -1.204197 15 1 0 1.390553 -0.706291 -1.270865 16 1 0 -0.074194 -1.331343 -2.125324 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5956329 3.9016174 2.4279885 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6007204777 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.69D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\bond_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998953 0.000000 0.000000 -0.045743 Ang= -5.24 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618532045 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000706796 0.002972656 -0.000693289 2 1 -0.000094122 -0.000110319 -0.000026962 3 6 0.000964702 -0.006492837 0.001939004 4 1 -0.000271153 0.000495754 0.000442756 5 1 -0.000501952 0.001063357 0.000294920 6 6 0.001300932 -0.006207104 -0.001261327 7 1 -0.000447412 0.000837989 -0.000287826 8 1 -0.000201544 0.000442430 -0.000407276 9 6 -0.000706796 -0.002972656 -0.000693289 10 1 0.000094122 0.000110319 -0.000026962 11 6 -0.000964702 0.006492837 0.001939004 12 1 0.000271153 -0.000495754 0.000442756 13 1 0.000501952 -0.001063357 0.000294920 14 6 -0.001300932 0.006207104 -0.001261327 15 1 0.000447412 -0.000837989 -0.000287826 16 1 0.000201544 -0.000442430 -0.000407276 ------------------------------------------------------------------- Cartesian Forces: Max 0.006492837 RMS 0.002060238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003696739 RMS 0.000825760 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04983 0.00816 0.01446 0.01860 0.02388 Eigenvalues --- 0.02437 0.03562 0.04607 0.06028 0.06151 Eigenvalues --- 0.06265 0.06331 0.06898 0.07166 0.07305 Eigenvalues --- 0.07843 0.07998 0.08007 0.08429 0.08449 Eigenvalues --- 0.09091 0.09403 0.11326 0.14188 0.14968 Eigenvalues --- 0.15309 0.16923 0.22067 0.36487 0.36487 Eigenvalues --- 0.36695 0.36695 0.36695 0.36699 0.36872 Eigenvalues --- 0.36872 0.36874 0.36874 0.44407 0.48000 Eigenvalues --- 0.48852 0.48998 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A25 1 -0.62177 0.61154 -0.11258 -0.11258 0.11050 A12 R2 R11 R12 R3 1 0.11050 -0.09040 -0.09040 0.08975 0.08975 RFO step: Lambda0=5.664098603D-09 Lambda=-1.61506764D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01994590 RMS(Int)= 0.00037045 Iteration 2 RMS(Cart)= 0.00026848 RMS(Int)= 0.00026472 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026472 ClnCor: largest displacement from symmetrization is 8.57D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03345 -0.00013 0.00000 -0.00056 -0.00056 2.03290 R2 2.61230 0.00295 0.00000 0.01198 0.01198 2.62428 R3 2.61358 0.00217 0.00000 0.01086 0.01086 2.62444 R4 2.03061 0.00040 0.00000 0.00240 0.00240 2.03301 R5 2.02762 0.00033 0.00000 0.00167 0.00167 2.02929 R6 3.94743 -0.00344 0.00000 -0.14505 -0.14505 3.80238 R7 2.02767 0.00032 0.00000 0.00167 0.00167 2.02934 R8 2.03062 0.00039 0.00000 0.00235 0.00235 2.03297 R9 3.95303 -0.00370 0.00000 -0.14727 -0.14727 3.80576 R10 2.03345 -0.00013 0.00000 -0.00056 -0.00056 2.03290 R11 2.61230 0.00295 0.00000 0.01198 0.01198 2.62428 R12 2.61358 0.00217 0.00000 0.01086 0.01086 2.62444 R13 2.03061 0.00040 0.00000 0.00240 0.00240 2.03301 R14 2.02762 0.00033 0.00000 0.00167 0.00167 2.02929 R15 2.02767 0.00032 0.00000 0.00167 0.00167 2.02934 R16 2.03062 0.00039 0.00000 0.00235 0.00235 2.03297 A1 2.06396 -0.00008 0.00000 -0.00134 -0.00142 2.06254 A2 2.06412 -0.00014 0.00000 -0.00191 -0.00198 2.06214 A3 2.11337 0.00016 0.00000 -0.00832 -0.00900 2.10437 A4 2.08729 0.00010 0.00000 -0.00633 -0.00674 2.08055 A5 2.08405 -0.00026 0.00000 -0.00919 -0.01002 2.07403 A6 1.75861 -0.00005 0.00000 0.01949 0.01961 1.77823 A7 2.00059 -0.00027 0.00000 -0.01294 -0.01351 1.98709 A8 1.73875 0.00025 0.00000 0.01267 0.01264 1.75139 A9 1.65492 0.00068 0.00000 0.02519 0.02527 1.68019 A10 2.08344 -0.00018 0.00000 -0.00860 -0.00939 2.07405 A11 2.08754 0.00002 0.00000 -0.00685 -0.00725 2.08030 A12 1.75767 0.00011 0.00000 0.01988 0.02001 1.77768 A13 2.00031 -0.00022 0.00000 -0.01239 -0.01292 1.98739 A14 1.65628 0.00045 0.00000 0.02395 0.02401 1.68029 A15 1.73968 0.00019 0.00000 0.01211 0.01209 1.75176 A16 2.06396 -0.00008 0.00000 -0.00134 -0.00142 2.06254 A17 2.06412 -0.00014 0.00000 -0.00191 -0.00198 2.06214 A18 2.11337 0.00016 0.00000 -0.00832 -0.00900 2.10437 A19 1.75861 -0.00005 0.00000 0.01949 0.01961 1.77823 A20 1.73875 0.00025 0.00000 0.01267 0.01264 1.75139 A21 1.65492 0.00068 0.00000 0.02519 0.02527 1.68019 A22 2.08729 0.00010 0.00000 -0.00633 -0.00674 2.08055 A23 2.08405 -0.00026 0.00000 -0.00919 -0.01002 2.07403 A24 2.00059 -0.00027 0.00000 -0.01294 -0.01351 1.98709 A25 1.75767 0.00011 0.00000 0.01988 0.02001 1.77768 A26 1.65628 0.00045 0.00000 0.02395 0.02401 1.68029 A27 1.73968 0.00019 0.00000 0.01211 0.01209 1.75176 A28 2.08344 -0.00018 0.00000 -0.00860 -0.00939 2.07405 A29 2.08754 0.00002 0.00000 -0.00685 -0.00725 2.08030 A30 2.00031 -0.00022 0.00000 -0.01239 -0.01292 1.98739 D1 0.27837 0.00046 0.00000 0.03288 0.03274 0.31111 D2 2.90470 -0.00055 0.00000 -0.03196 -0.03179 2.87291 D3 -1.60091 0.00015 0.00000 0.00714 0.00711 -1.59380 D4 3.10833 0.00021 0.00000 -0.00938 -0.00945 3.09888 D5 -0.54853 -0.00080 0.00000 -0.07423 -0.07398 -0.62251 D6 1.22904 -0.00011 0.00000 -0.03512 -0.03508 1.19397 D7 -2.90279 0.00046 0.00000 0.03049 0.03034 -2.87245 D8 -0.27790 -0.00041 0.00000 -0.03266 -0.03252 -0.31042 D9 1.60198 -0.00009 0.00000 -0.00754 -0.00750 1.59448 D10 0.55047 0.00070 0.00000 0.07266 0.07242 0.62289 D11 -3.10783 -0.00017 0.00000 0.00951 0.00957 -3.09826 D12 -1.22795 0.00015 0.00000 0.03463 0.03458 -1.19337 D13 -0.96418 0.00024 0.00000 0.00582 0.00592 -0.95826 D14 -3.10788 0.00006 0.00000 0.00201 0.00205 -3.10583 D15 1.15066 0.00014 0.00000 0.00731 0.00744 1.15810 D16 -3.10788 0.00006 0.00000 0.00201 0.00205 -3.10583 D17 1.03161 -0.00011 0.00000 -0.00180 -0.00182 1.02979 D18 -0.99304 -0.00003 0.00000 0.00350 0.00357 -0.98947 D19 1.15066 0.00014 0.00000 0.00731 0.00744 1.15810 D20 -0.99304 -0.00003 0.00000 0.00350 0.00357 -0.98947 D21 -3.01769 0.00004 0.00000 0.00879 0.00896 -3.00873 D22 0.96237 -0.00015 0.00000 -0.00476 -0.00486 0.95751 D23 -1.15201 -0.00011 0.00000 -0.00662 -0.00676 -1.15877 D24 3.10634 -0.00002 0.00000 -0.00156 -0.00160 3.10474 D25 -1.15201 -0.00011 0.00000 -0.00662 -0.00676 -1.15877 D26 3.01679 -0.00007 0.00000 -0.00848 -0.00865 3.00814 D27 0.99196 0.00002 0.00000 -0.00342 -0.00349 0.98847 D28 3.10634 -0.00002 0.00000 -0.00156 -0.00160 3.10474 D29 0.99196 0.00002 0.00000 -0.00342 -0.00349 0.98847 D30 -1.03287 0.00011 0.00000 0.00164 0.00167 -1.03120 D31 -1.60091 0.00015 0.00000 0.00714 0.00711 -1.59380 D32 0.27837 0.00046 0.00000 0.03288 0.03274 0.31111 D33 2.90470 -0.00055 0.00000 -0.03196 -0.03179 2.87291 D34 1.22904 -0.00011 0.00000 -0.03512 -0.03508 1.19397 D35 3.10833 0.00021 0.00000 -0.00938 -0.00945 3.09888 D36 -0.54853 -0.00080 0.00000 -0.07423 -0.07398 -0.62251 D37 1.60198 -0.00009 0.00000 -0.00754 -0.00750 1.59448 D38 -2.90279 0.00046 0.00000 0.03049 0.03034 -2.87245 D39 -0.27790 -0.00041 0.00000 -0.03266 -0.03252 -0.31042 D40 -1.22795 0.00015 0.00000 0.03463 0.03458 -1.19337 D41 0.55047 0.00070 0.00000 0.07266 0.07242 0.62289 D42 -3.10783 -0.00017 0.00000 0.00951 0.00957 -3.09826 Item Value Threshold Converged? Maximum Force 0.003697 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.071676 0.001800 NO RMS Displacement 0.019918 0.001200 NO Predicted change in Energy=-8.722669D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279808 1.408408 0.000157 2 1 0 1.281713 1.800134 0.000121 3 6 0 -0.254121 0.973442 1.206072 4 1 0 0.201338 1.292051 2.127181 5 1 0 -1.314277 0.817851 1.276932 6 6 0 -0.254087 0.974377 -1.206211 7 1 0 -1.314307 0.819178 -1.277383 8 1 0 0.201943 1.293394 -2.126870 9 6 0 -0.279808 -1.408408 0.000157 10 1 0 -1.281713 -1.800134 0.000121 11 6 0 0.254121 -0.973442 1.206072 12 1 0 -0.201338 -1.292051 2.127181 13 1 0 1.314277 -0.817851 1.276932 14 6 0 0.254087 -0.974377 -1.206211 15 1 0 1.314307 -0.819178 -1.277383 16 1 0 -0.201943 -1.293394 -2.126870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075762 0.000000 3 C 1.388707 2.120501 0.000000 4 H 2.131649 2.439210 1.075824 0.000000 5 H 2.126033 3.055207 1.073852 1.801354 0.000000 6 C 1.388795 2.120329 2.412283 3.379324 2.704533 7 H 2.126147 3.055096 2.704688 3.756573 2.554315 8 H 2.131558 2.438603 3.379182 4.254052 3.756452 9 C 2.871868 3.568345 2.669851 3.471054 2.767040 10 H 3.568345 4.419624 3.194211 4.035521 2.912928 11 C 2.669851 3.194211 2.012131 2.446158 2.381937 12 H 3.471054 4.035521 2.446158 2.615288 2.532438 13 H 2.767040 2.912928 2.381937 2.532438 3.095934 14 C 2.670890 3.195178 3.141876 4.031251 3.440617 15 H 2.768472 2.914425 3.441076 4.157769 4.014204 16 H 3.472185 4.036737 4.031101 4.994409 4.156983 6 7 8 9 10 6 C 0.000000 7 H 1.073879 0.000000 8 H 1.075802 1.801533 0.000000 9 C 2.670890 2.768472 3.472185 0.000000 10 H 3.195178 2.914425 4.036737 1.075762 0.000000 11 C 3.141876 3.441076 4.031101 1.388707 2.120501 12 H 4.031251 4.157769 4.994409 2.131649 2.439210 13 H 3.440617 4.014204 4.156983 2.126033 3.055207 14 C 2.013923 2.383646 2.448085 1.388795 2.120329 15 H 2.383646 3.097389 2.534155 2.126147 3.055096 16 H 2.448085 2.534155 2.618128 2.131558 2.438603 11 12 13 14 15 11 C 0.000000 12 H 1.075824 0.000000 13 H 1.073852 1.801354 0.000000 14 C 2.412283 3.379324 2.704533 0.000000 15 H 2.704688 3.756573 2.554315 1.073879 0.000000 16 H 3.379182 4.254052 3.756452 1.075802 1.801533 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.915209 1.106481 0.000153 2 1 0 -0.586112 2.130667 0.000117 3 6 0 -0.915209 0.417804 1.206068 4 1 0 -0.874559 0.972152 2.127177 5 1 0 -1.464170 -0.502402 1.276928 6 6 0 -0.915912 0.418421 -1.206215 7 1 0 -1.465218 -0.501587 -1.277387 8 1 0 -0.875218 0.973470 -2.126874 9 6 0 0.915209 -1.106481 0.000153 10 1 0 0.586112 -2.130667 0.000117 11 6 0 0.915209 -0.417804 1.206068 12 1 0 0.874559 -0.972152 2.127177 13 1 0 1.464170 0.502402 1.276928 14 6 0 0.915912 -0.418421 -1.206215 15 1 0 1.465218 0.501587 -1.277387 16 1 0 0.875218 -0.973470 -2.126874 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5923263 4.0585795 2.4802725 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0611317146 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.87D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\bond_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.922218 0.000000 0.000000 -0.386671 Ang= -45.49 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619284106 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000755245 0.001561052 -0.000311110 2 1 0.000144730 -0.000029316 0.000026847 3 6 -0.000609162 -0.000473576 0.000154049 4 1 0.000003156 0.000556846 -0.000128747 5 1 -0.000389805 0.000480370 0.000182693 6 6 -0.000510075 -0.000190448 0.000170635 7 1 -0.000338692 0.000383064 -0.000193336 8 1 0.000003193 0.000499772 0.000098970 9 6 -0.000755245 -0.001561052 -0.000311110 10 1 -0.000144730 0.000029316 0.000026847 11 6 0.000609162 0.000473576 0.000154049 12 1 -0.000003156 -0.000556846 -0.000128747 13 1 0.000389805 -0.000480370 0.000182693 14 6 0.000510075 0.000190448 0.000170635 15 1 0.000338692 -0.000383064 -0.000193336 16 1 -0.000003193 -0.000499772 0.000098970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001561052 RMS 0.000473127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001469063 RMS 0.000328354 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04951 0.00832 0.01438 0.01975 0.02400 Eigenvalues --- 0.02481 0.03552 0.04526 0.06022 0.06160 Eigenvalues --- 0.06218 0.06406 0.07044 0.07095 0.07285 Eigenvalues --- 0.07744 0.08007 0.08016 0.08449 0.08551 Eigenvalues --- 0.09243 0.09587 0.11507 0.14514 0.14758 Eigenvalues --- 0.15117 0.16981 0.22075 0.36487 0.36488 Eigenvalues --- 0.36695 0.36695 0.36695 0.36699 0.36872 Eigenvalues --- 0.36872 0.36874 0.36878 0.44345 0.47927 Eigenvalues --- 0.48852 0.48990 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A25 1 -0.62036 0.61566 -0.11238 -0.11238 0.10937 A12 R2 R11 R12 R3 1 0.10937 -0.09066 -0.09066 0.08972 0.08972 RFO step: Lambda0=2.566669349D-07 Lambda=-8.38428076D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00497294 RMS(Int)= 0.00000467 Iteration 2 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 ClnCor: largest displacement from symmetrization is 4.95D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03290 0.00012 0.00000 0.00033 0.00033 2.03323 R2 2.62428 0.00062 0.00000 0.00061 0.00061 2.62488 R3 2.62444 0.00032 0.00000 0.00046 0.00046 2.62490 R4 2.03301 0.00006 0.00000 0.00006 0.00006 2.03307 R5 2.02929 0.00033 0.00000 0.00081 0.00081 2.03010 R6 3.80238 0.00147 0.00000 0.01782 0.01782 3.82019 R7 2.02934 0.00029 0.00000 0.00073 0.00073 2.03007 R8 2.03297 0.00006 0.00000 0.00009 0.00009 2.03306 R9 3.80576 0.00147 0.00000 0.01410 0.01410 3.81987 R10 2.03290 0.00012 0.00000 0.00033 0.00033 2.03323 R11 2.62428 0.00062 0.00000 0.00061 0.00061 2.62488 R12 2.62444 0.00032 0.00000 0.00046 0.00046 2.62490 R13 2.03301 0.00006 0.00000 0.00006 0.00006 2.03307 R14 2.02929 0.00033 0.00000 0.00081 0.00081 2.03010 R15 2.02934 0.00029 0.00000 0.00073 0.00073 2.03007 R16 2.03297 0.00006 0.00000 0.00009 0.00009 2.03306 A1 2.06254 0.00014 0.00000 0.00035 0.00035 2.06290 A2 2.06214 0.00020 0.00000 0.00069 0.00069 2.06282 A3 2.10437 -0.00038 0.00000 -0.00169 -0.00169 2.10268 A4 2.08055 -0.00038 0.00000 -0.00355 -0.00356 2.07699 A5 2.07403 0.00006 0.00000 0.00082 0.00082 2.07484 A6 1.77823 0.00008 0.00000 0.00019 0.00019 1.77841 A7 1.98709 -0.00003 0.00000 -0.00068 -0.00069 1.98640 A8 1.75139 0.00031 0.00000 0.00317 0.00317 1.75456 A9 1.68019 0.00027 0.00000 0.00304 0.00304 1.68323 A10 2.07405 0.00010 0.00000 0.00092 0.00091 2.07496 A11 2.08030 -0.00038 0.00000 -0.00337 -0.00337 2.07692 A12 1.77768 0.00013 0.00000 0.00083 0.00083 1.77851 A13 1.98739 -0.00003 0.00000 -0.00086 -0.00087 1.98652 A14 1.68029 0.00017 0.00000 0.00274 0.00274 1.68303 A15 1.75176 0.00027 0.00000 0.00259 0.00259 1.75435 A16 2.06254 0.00014 0.00000 0.00035 0.00035 2.06290 A17 2.06214 0.00020 0.00000 0.00069 0.00069 2.06282 A18 2.10437 -0.00038 0.00000 -0.00169 -0.00169 2.10268 A19 1.77823 0.00008 0.00000 0.00019 0.00019 1.77841 A20 1.75139 0.00031 0.00000 0.00317 0.00317 1.75456 A21 1.68019 0.00027 0.00000 0.00304 0.00304 1.68323 A22 2.08055 -0.00038 0.00000 -0.00355 -0.00356 2.07699 A23 2.07403 0.00006 0.00000 0.00082 0.00082 2.07484 A24 1.98709 -0.00003 0.00000 -0.00068 -0.00069 1.98640 A25 1.77768 0.00013 0.00000 0.00083 0.00083 1.77851 A26 1.68029 0.00017 0.00000 0.00274 0.00274 1.68303 A27 1.75176 0.00027 0.00000 0.00259 0.00259 1.75435 A28 2.07405 0.00010 0.00000 0.00092 0.00091 2.07496 A29 2.08030 -0.00038 0.00000 -0.00337 -0.00337 2.07692 A30 1.98739 -0.00003 0.00000 -0.00086 -0.00087 1.98652 D1 0.31111 0.00035 0.00000 0.00387 0.00387 0.31499 D2 2.87291 -0.00032 0.00000 -0.00268 -0.00267 2.87024 D3 -1.59380 0.00008 0.00000 0.00137 0.00137 -1.59243 D4 3.09888 0.00025 0.00000 0.00199 0.00199 3.10087 D5 -0.62251 -0.00042 0.00000 -0.00456 -0.00456 -0.62706 D6 1.19397 -0.00002 0.00000 -0.00051 -0.00051 1.19345 D7 -2.87245 0.00027 0.00000 0.00211 0.00211 -2.87033 D8 -0.31042 -0.00032 0.00000 -0.00431 -0.00431 -0.31472 D9 1.59448 -0.00005 0.00000 -0.00200 -0.00200 1.59248 D10 0.62289 0.00038 0.00000 0.00406 0.00406 0.62695 D11 -3.09826 -0.00021 0.00000 -0.00236 -0.00236 -3.10062 D12 -1.19337 0.00006 0.00000 -0.00005 -0.00005 -1.19342 D13 -0.95826 -0.00032 0.00000 -0.00113 -0.00113 -0.95940 D14 -3.10583 -0.00005 0.00000 0.00147 0.00148 -3.10435 D15 1.15810 -0.00015 0.00000 0.00073 0.00073 1.15883 D16 -3.10583 -0.00005 0.00000 0.00147 0.00148 -3.10435 D17 1.02979 0.00022 0.00000 0.00408 0.00408 1.03387 D18 -0.98947 0.00012 0.00000 0.00334 0.00334 -0.98613 D19 1.15810 -0.00015 0.00000 0.00073 0.00073 1.15883 D20 -0.98947 0.00012 0.00000 0.00334 0.00334 -0.98613 D21 -3.00873 0.00002 0.00000 0.00260 0.00260 -3.00613 D22 0.95751 0.00034 0.00000 0.00175 0.00175 0.95926 D23 -1.15877 0.00015 0.00000 -0.00029 -0.00029 -1.15906 D24 3.10474 0.00008 0.00000 -0.00064 -0.00064 3.10410 D25 -1.15877 0.00015 0.00000 -0.00029 -0.00029 -1.15906 D26 3.00814 -0.00005 0.00000 -0.00233 -0.00233 3.00582 D27 0.98847 -0.00011 0.00000 -0.00268 -0.00268 0.98579 D28 3.10474 0.00008 0.00000 -0.00064 -0.00064 3.10410 D29 0.98847 -0.00011 0.00000 -0.00268 -0.00268 0.98579 D30 -1.03120 -0.00018 0.00000 -0.00303 -0.00304 -1.03424 D31 -1.59380 0.00008 0.00000 0.00137 0.00137 -1.59243 D32 0.31111 0.00035 0.00000 0.00387 0.00387 0.31499 D33 2.87291 -0.00032 0.00000 -0.00268 -0.00267 2.87024 D34 1.19397 -0.00002 0.00000 -0.00051 -0.00051 1.19345 D35 3.09888 0.00025 0.00000 0.00199 0.00199 3.10087 D36 -0.62251 -0.00042 0.00000 -0.00456 -0.00456 -0.62706 D37 1.59448 -0.00005 0.00000 -0.00200 -0.00200 1.59248 D38 -2.87245 0.00027 0.00000 0.00211 0.00211 -2.87033 D39 -0.31042 -0.00032 0.00000 -0.00431 -0.00431 -0.31472 D40 -1.19337 0.00006 0.00000 -0.00005 -0.00005 -1.19342 D41 0.62289 0.00038 0.00000 0.00406 0.00406 0.62695 D42 -3.09826 -0.00021 0.00000 -0.00236 -0.00236 -3.10062 Item Value Threshold Converged? Maximum Force 0.001469 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.015592 0.001800 NO RMS Displacement 0.004973 0.001200 NO Predicted change in Energy=-4.181917D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279049 1.413536 0.000024 2 1 0 1.281454 1.804468 0.000015 3 6 0 -0.255494 0.977957 1.205815 4 1 0 0.200595 1.300302 2.125350 5 1 0 -1.316424 0.825361 1.278062 6 6 0 -0.255401 0.977891 -1.205794 7 1 0 -1.316287 0.825161 -1.278209 8 1 0 0.200946 1.300038 -2.125262 9 6 0 -0.279049 -1.413536 0.000024 10 1 0 -1.281454 -1.804468 0.000015 11 6 0 0.255494 -0.977957 1.205815 12 1 0 -0.200595 -1.300302 2.125350 13 1 0 1.316424 -0.825361 1.278062 14 6 0 0.255401 -0.977891 -1.205794 15 1 0 1.316287 -0.825161 -1.278209 16 1 0 -0.200946 -1.300038 -2.125262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075938 0.000000 3 C 1.389027 2.121151 0.000000 4 H 2.129785 2.437106 1.075857 0.000000 5 H 2.127173 3.056309 1.074281 1.801337 0.000000 6 C 1.389037 2.121115 2.411609 3.377633 2.705286 7 H 2.127243 3.056331 2.705366 3.756448 2.556271 8 H 2.129748 2.436956 3.377595 4.250612 3.756374 9 C 2.881634 3.576412 2.678381 3.480228 2.778883 10 H 3.576412 4.426388 3.201318 4.043898 2.924146 11 C 2.678381 3.201318 2.021560 2.457442 2.393345 12 H 3.480228 4.043898 2.457442 2.631368 2.545863 13 H 2.778883 2.924146 2.393345 2.545863 3.107536 14 C 2.678336 3.201294 3.146778 4.036049 3.448463 15 H 2.778760 2.924041 3.448493 4.164922 4.023669 16 H 3.480047 4.043794 4.035878 4.999071 4.164640 6 7 8 9 10 6 C 0.000000 7 H 1.074267 0.000000 8 H 1.075850 1.801389 0.000000 9 C 2.678336 2.778760 3.480047 0.000000 10 H 3.201294 2.924041 4.043794 1.075938 0.000000 11 C 3.146778 3.448493 4.035878 1.389027 2.121151 12 H 4.036049 4.164922 4.999071 2.129785 2.437106 13 H 3.448463 4.023669 4.164640 2.127173 3.056309 14 C 2.021386 2.392999 2.457101 1.389037 2.121115 15 H 2.392999 3.107090 2.545183 2.127243 3.056331 16 H 2.457101 2.545183 2.630953 2.129748 2.436956 11 12 13 14 15 11 C 0.000000 12 H 1.075857 0.000000 13 H 1.074281 1.801337 0.000000 14 C 2.411609 3.377633 2.705286 0.000000 15 H 2.705366 3.756448 2.556271 1.074267 0.000000 16 H 3.377595 4.250612 3.756374 1.075850 1.801389 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.919346 1.109394 0.000015 2 1 0 -0.589026 2.133372 0.000005 3 6 0 -0.919456 0.419854 1.205805 4 1 0 -0.881145 0.977040 2.125340 5 1 0 -1.471492 -0.498903 1.278052 6 6 0 -0.919346 0.419884 -1.205804 7 1 0 -1.471250 -0.498923 -1.278219 8 1 0 -0.880719 0.977145 -2.125272 9 6 0 0.919346 -1.109394 0.000015 10 1 0 0.589026 -2.133372 0.000005 11 6 0 0.919456 -0.419854 1.205805 12 1 0 0.881145 -0.977040 2.125340 13 1 0 1.471492 0.498903 1.278052 14 6 0 0.919346 -0.419884 -1.205804 15 1 0 1.471250 0.498923 -1.278219 16 1 0 0.880719 -0.977145 -2.125272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931469 4.0288391 2.4703061 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7350605350 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\bond_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000061 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320351 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266919 -0.000324843 -0.000000961 2 1 -0.000049235 -0.000037789 0.000003944 3 6 -0.000142658 -0.000052493 0.000241050 4 1 0.000015762 0.000055642 0.000100948 5 1 0.000034547 -0.000078892 -0.000020782 6 6 -0.000128518 -0.000077572 -0.000237404 7 1 0.000023877 -0.000051785 0.000021688 8 1 -0.000000233 0.000071357 -0.000108484 9 6 -0.000266919 0.000324843 -0.000000961 10 1 0.000049235 0.000037789 0.000003944 11 6 0.000142658 0.000052493 0.000241050 12 1 -0.000015762 -0.000055642 0.000100948 13 1 -0.000034547 0.000078892 -0.000020782 14 6 0.000128518 0.000077572 -0.000237404 15 1 -0.000023877 0.000051785 0.000021688 16 1 0.000000233 -0.000071357 -0.000108484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324843 RMS 0.000126279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267901 RMS 0.000090512 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04954 0.00823 0.01444 0.01947 0.02401 Eigenvalues --- 0.02403 0.03557 0.04525 0.06034 0.06156 Eigenvalues --- 0.06173 0.06227 0.07041 0.07113 0.07288 Eigenvalues --- 0.07734 0.07998 0.08006 0.08355 0.08554 Eigenvalues --- 0.09252 0.10451 0.11522 0.14743 0.15105 Eigenvalues --- 0.15504 0.16974 0.22075 0.36487 0.36499 Eigenvalues --- 0.36695 0.36695 0.36695 0.36708 0.36872 Eigenvalues --- 0.36872 0.36874 0.36904 0.44377 0.47934 Eigenvalues --- 0.48852 0.48912 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A25 1 0.62139 -0.61455 0.11351 0.11351 -0.10808 A12 R12 R3 R2 R11 1 -0.10808 -0.09095 -0.09095 0.08940 0.08940 RFO step: Lambda0=1.703303817D-10 Lambda=-4.23855046D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00085102 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000030 ClnCor: largest displacement from symmetrization is 1.14D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03323 -0.00006 0.00000 -0.00015 -0.00015 2.03308 R2 2.62488 0.00026 0.00000 0.00052 0.00052 2.62541 R3 2.62490 0.00027 0.00000 0.00048 0.00048 2.62538 R4 2.03307 0.00011 0.00000 0.00027 0.00027 2.03335 R5 2.03010 -0.00002 0.00000 -0.00006 -0.00006 2.03004 R6 3.82019 -0.00026 0.00000 -0.00156 -0.00156 3.81863 R7 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R8 2.03306 0.00011 0.00000 0.00029 0.00029 2.03335 R9 3.81987 -0.00023 0.00000 -0.00117 -0.00117 3.81869 R10 2.03323 -0.00006 0.00000 -0.00015 -0.00015 2.03308 R11 2.62488 0.00026 0.00000 0.00052 0.00052 2.62541 R12 2.62490 0.00027 0.00000 0.00048 0.00048 2.62538 R13 2.03307 0.00011 0.00000 0.00027 0.00027 2.03335 R14 2.03010 -0.00002 0.00000 -0.00006 -0.00006 2.03004 R15 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R16 2.03306 0.00011 0.00000 0.00029 0.00029 2.03335 A1 2.06290 -0.00006 0.00000 -0.00029 -0.00029 2.06261 A2 2.06282 -0.00005 0.00000 -0.00024 -0.00024 2.06259 A3 2.10268 0.00014 0.00000 0.00096 0.00096 2.10364 A4 2.07699 0.00006 0.00000 0.00006 0.00006 2.07705 A5 2.07484 -0.00003 0.00000 0.00019 0.00018 2.07503 A6 1.77841 -0.00008 0.00000 -0.00086 -0.00086 1.77755 A7 1.98640 -0.00001 0.00000 0.00004 0.00004 1.98644 A8 1.75456 0.00001 0.00000 0.00046 0.00046 1.75502 A9 1.68323 0.00001 0.00000 -0.00007 -0.00007 1.68316 A10 2.07496 -0.00003 0.00000 0.00007 0.00007 2.07503 A11 2.07692 0.00006 0.00000 0.00016 0.00016 2.07709 A12 1.77851 -0.00008 0.00000 -0.00100 -0.00100 1.77751 A13 1.98652 -0.00001 0.00000 -0.00005 -0.00005 1.98647 A14 1.68303 0.00003 0.00000 0.00011 0.00011 1.68314 A15 1.75435 0.00002 0.00000 0.00061 0.00061 1.75496 A16 2.06290 -0.00006 0.00000 -0.00029 -0.00029 2.06261 A17 2.06282 -0.00005 0.00000 -0.00024 -0.00024 2.06259 A18 2.10268 0.00014 0.00000 0.00096 0.00096 2.10364 A19 1.77841 -0.00008 0.00000 -0.00086 -0.00086 1.77755 A20 1.75456 0.00001 0.00000 0.00046 0.00046 1.75502 A21 1.68323 0.00001 0.00000 -0.00007 -0.00007 1.68316 A22 2.07699 0.00006 0.00000 0.00006 0.00006 2.07705 A23 2.07484 -0.00003 0.00000 0.00019 0.00018 2.07503 A24 1.98640 -0.00001 0.00000 0.00004 0.00004 1.98644 A25 1.77851 -0.00008 0.00000 -0.00100 -0.00100 1.77751 A26 1.68303 0.00003 0.00000 0.00011 0.00011 1.68314 A27 1.75435 0.00002 0.00000 0.00061 0.00061 1.75496 A28 2.07496 -0.00003 0.00000 0.00007 0.00007 2.07503 A29 2.07692 0.00006 0.00000 0.00016 0.00016 2.07709 A30 1.98652 -0.00001 0.00000 -0.00005 -0.00005 1.98647 D1 0.31499 -0.00002 0.00000 0.00006 0.00006 0.31505 D2 2.87024 0.00004 0.00000 0.00060 0.00060 2.87084 D3 -1.59243 -0.00001 0.00000 0.00005 0.00005 -1.59239 D4 3.10087 0.00008 0.00000 0.00136 0.00136 3.10223 D5 -0.62706 0.00014 0.00000 0.00189 0.00189 -0.62517 D6 1.19345 0.00010 0.00000 0.00134 0.00134 1.19479 D7 -2.87033 -0.00002 0.00000 -0.00062 -0.00062 -2.87095 D8 -0.31472 0.00001 0.00000 -0.00030 -0.00030 -0.31502 D9 1.59248 0.00001 0.00000 -0.00015 -0.00015 1.59233 D10 0.62695 -0.00012 0.00000 -0.00190 -0.00190 0.62505 D11 -3.10062 -0.00009 0.00000 -0.00158 -0.00159 -3.10221 D12 -1.19342 -0.00009 0.00000 -0.00144 -0.00144 -1.19486 D13 -0.95940 0.00008 0.00000 0.00045 0.00045 -0.95894 D14 -3.10435 0.00004 0.00000 0.00052 0.00052 -3.10383 D15 1.15883 0.00004 0.00000 0.00040 0.00040 1.15923 D16 -3.10435 0.00004 0.00000 0.00052 0.00052 -3.10383 D17 1.03387 0.00000 0.00000 0.00059 0.00059 1.03447 D18 -0.98613 0.00000 0.00000 0.00047 0.00047 -0.98566 D19 1.15883 0.00004 0.00000 0.00040 0.00040 1.15923 D20 -0.98613 0.00000 0.00000 0.00047 0.00047 -0.98566 D21 -3.00613 0.00000 0.00000 0.00035 0.00035 -3.00578 D22 0.95926 -0.00009 0.00000 -0.00015 -0.00015 0.95911 D23 -1.15906 -0.00004 0.00000 0.00001 0.00001 -1.15905 D24 3.10410 -0.00004 0.00000 -0.00010 -0.00010 3.10400 D25 -1.15906 -0.00004 0.00000 0.00001 0.00001 -1.15905 D26 3.00582 0.00001 0.00000 0.00016 0.00016 3.00598 D27 0.98579 0.00001 0.00000 0.00005 0.00005 0.98584 D28 3.10410 -0.00004 0.00000 -0.00010 -0.00010 3.10400 D29 0.98579 0.00001 0.00000 0.00005 0.00005 0.98584 D30 -1.03424 0.00001 0.00000 -0.00006 -0.00006 -1.03430 D31 -1.59243 -0.00001 0.00000 0.00005 0.00005 -1.59239 D32 0.31499 -0.00002 0.00000 0.00006 0.00006 0.31505 D33 2.87024 0.00004 0.00000 0.00060 0.00060 2.87084 D34 1.19345 0.00010 0.00000 0.00134 0.00134 1.19479 D35 3.10087 0.00008 0.00000 0.00136 0.00136 3.10223 D36 -0.62706 0.00014 0.00000 0.00189 0.00189 -0.62517 D37 1.59248 0.00001 0.00000 -0.00015 -0.00015 1.59233 D38 -2.87033 -0.00002 0.00000 -0.00062 -0.00062 -2.87095 D39 -0.31472 0.00001 0.00000 -0.00030 -0.00030 -0.31502 D40 -1.19342 -0.00009 0.00000 -0.00144 -0.00144 -1.19486 D41 0.62695 -0.00012 0.00000 -0.00190 -0.00190 0.62505 D42 -3.10062 -0.00009 0.00000 -0.00158 -0.00159 -3.10221 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.003348 0.001800 NO RMS Displacement 0.000851 0.001200 YES Predicted change in Energy=-2.120274D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279151 1.412102 -0.000021 2 1 0 1.281604 1.802696 -0.000071 3 6 0 -0.255563 0.977512 1.206371 4 1 0 0.200627 1.300509 2.125797 5 1 0 -1.316414 0.824661 1.278802 6 6 0 -0.255641 0.977507 -1.206358 7 1 0 -1.316478 0.824553 -1.278685 8 1 0 0.200471 1.300464 -2.125836 9 6 0 -0.279151 -1.412102 -0.000021 10 1 0 -1.281604 -1.802696 -0.000071 11 6 0 0.255563 -0.977512 1.206371 12 1 0 -0.200627 -1.300509 2.125797 13 1 0 1.316414 -0.824661 1.278802 14 6 0 0.255641 -0.977507 -1.206358 15 1 0 1.316478 -0.824553 -1.278685 16 1 0 -0.200471 -1.300464 -2.125836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389305 2.121158 0.000000 4 H 2.130192 2.437214 1.076002 0.000000 5 H 2.127511 3.056430 1.074250 1.801456 0.000000 6 C 1.389289 2.121129 2.412729 3.378723 2.706404 7 H 2.127493 3.056411 2.706370 3.757477 2.557487 8 H 2.130198 2.437204 3.378737 4.251632 3.757511 9 C 2.878858 3.573637 2.676974 3.479590 2.777483 10 H 3.573637 4.423674 3.199659 4.043044 2.922282 11 C 2.676974 3.199659 2.020734 2.457182 2.392527 12 H 3.479590 4.043044 2.457182 2.631787 2.545334 13 H 2.777483 2.922282 2.392527 2.545334 3.106774 14 C 2.676945 3.199572 3.147172 4.036786 3.448940 15 H 2.777346 2.922073 3.448804 4.165514 4.024023 16 H 3.479532 4.042899 4.036807 5.000232 4.165699 6 7 8 9 10 6 C 0.000000 7 H 1.074244 0.000000 8 H 1.076001 1.801469 0.000000 9 C 2.676945 2.777346 3.479532 0.000000 10 H 3.199572 2.922073 4.042899 1.075861 0.000000 11 C 3.147172 3.448804 4.036807 1.389305 2.121158 12 H 4.036786 4.165514 5.000232 2.130192 2.437214 13 H 3.448940 4.024023 4.165699 2.127511 3.056430 14 C 2.020765 2.392532 2.457161 1.389289 2.121129 15 H 2.392532 3.106767 2.545355 2.127493 3.056411 16 H 2.457161 2.545355 2.631651 2.130198 2.437204 11 12 13 14 15 11 C 0.000000 12 H 1.076002 0.000000 13 H 1.074250 1.801456 0.000000 14 C 2.412729 3.378723 2.706404 0.000000 15 H 2.706370 3.757477 2.557487 1.074244 0.000000 16 H 3.378737 4.251632 3.757511 1.076001 1.801469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265199 1.414788 -0.000019 2 1 0 1.263748 1.815259 -0.000069 3 6 0 -0.265199 0.974942 1.206373 4 1 0 0.187781 1.302426 2.125798 5 1 0 -1.324489 0.811627 1.278804 6 6 0 -0.265277 0.974936 -1.206356 7 1 0 -1.324552 0.811518 -1.278683 8 1 0 0.187625 1.302380 -2.125834 9 6 0 -0.265199 -1.414788 -0.000019 10 1 0 -1.263748 -1.815259 -0.000069 11 6 0 0.265199 -0.974942 1.206373 12 1 0 -0.187781 -1.302426 2.125798 13 1 0 1.324489 -0.811627 1.278804 14 6 0 0.265277 -0.974936 -1.206356 15 1 0 1.324552 -0.811518 -1.278683 16 1 0 -0.187625 -1.302380 -2.125834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895566 4.0334551 2.4711512 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7445995015 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\bond_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.905383 0.000000 0.000000 0.424596 Ang= 50.25 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322319 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015986 0.000022749 -0.000003672 2 1 0.000000878 -0.000004268 0.000002063 3 6 0.000011396 -0.000040490 -0.000050332 4 1 -0.000004344 0.000017798 -0.000015153 5 1 0.000007136 -0.000007383 -0.000026252 6 6 0.000013459 -0.000029806 0.000054423 7 1 0.000003877 -0.000006822 0.000023101 8 1 -0.000005161 0.000020213 0.000015823 9 6 -0.000015986 -0.000022749 -0.000003672 10 1 -0.000000878 0.000004268 0.000002063 11 6 -0.000011396 0.000040490 -0.000050332 12 1 0.000004344 -0.000017798 -0.000015153 13 1 -0.000007136 0.000007383 -0.000026252 14 6 -0.000013459 0.000029806 0.000054423 15 1 -0.000003877 0.000006822 0.000023101 16 1 0.000005161 -0.000020213 0.000015823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054423 RMS 0.000022159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075031 RMS 0.000021245 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04954 0.00772 0.01172 0.02156 0.02401 Eigenvalues --- 0.02495 0.03556 0.04528 0.05153 0.06036 Eigenvalues --- 0.06166 0.06230 0.07046 0.07105 0.07317 Eigenvalues --- 0.07737 0.07992 0.08000 0.08345 0.08547 Eigenvalues --- 0.09248 0.10244 0.11517 0.14752 0.15111 Eigenvalues --- 0.16474 0.16975 0.22075 0.36487 0.36497 Eigenvalues --- 0.36695 0.36695 0.36695 0.36758 0.36872 Eigenvalues --- 0.36872 0.36874 0.36898 0.44367 0.47932 Eigenvalues --- 0.48852 0.49831 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A25 1 -0.62300 0.61333 -0.11178 -0.11178 0.11013 A12 R12 R3 R2 R11 1 0.11013 0.09102 0.09102 -0.08944 -0.08944 RFO step: Lambda0=1.759304234D-09 Lambda=-3.43820912D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040180 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.15D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R2 2.62541 -0.00007 0.00000 -0.00018 -0.00018 2.62523 R3 2.62538 -0.00008 0.00000 -0.00015 -0.00015 2.62522 R4 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81863 -0.00003 0.00000 -0.00029 -0.00029 3.81834 R7 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R8 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R9 3.81869 -0.00001 0.00000 -0.00050 -0.00050 3.81819 R10 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R11 2.62541 -0.00007 0.00000 -0.00018 -0.00018 2.62523 R12 2.62538 -0.00008 0.00000 -0.00015 -0.00015 2.62522 R13 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R14 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 A1 2.06261 0.00001 0.00000 0.00025 0.00025 2.06286 A2 2.06259 0.00002 0.00000 0.00028 0.00028 2.06286 A3 2.10364 -0.00004 0.00000 -0.00051 -0.00051 2.10313 A4 2.07705 -0.00003 0.00000 -0.00011 -0.00011 2.07694 A5 2.07503 0.00001 0.00000 -0.00012 -0.00012 2.07491 A6 1.77755 0.00001 0.00000 0.00000 0.00000 1.77756 A7 1.98644 0.00001 0.00000 0.00015 0.00015 1.98659 A8 1.75502 0.00001 0.00000 0.00027 0.00027 1.75529 A9 1.68316 -0.00001 0.00000 -0.00012 -0.00012 1.68304 A10 2.07503 0.00001 0.00000 -0.00017 -0.00017 2.07486 A11 2.07709 -0.00003 0.00000 -0.00007 -0.00007 2.07701 A12 1.77751 0.00001 0.00000 -0.00002 -0.00002 1.77749 A13 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A14 1.68314 -0.00001 0.00000 -0.00004 -0.00004 1.68310 A15 1.75496 0.00002 0.00000 0.00030 0.00030 1.75527 A16 2.06261 0.00001 0.00000 0.00025 0.00025 2.06286 A17 2.06259 0.00002 0.00000 0.00028 0.00028 2.06286 A18 2.10364 -0.00004 0.00000 -0.00051 -0.00051 2.10313 A19 1.77755 0.00001 0.00000 0.00000 0.00000 1.77756 A20 1.75502 0.00001 0.00000 0.00027 0.00027 1.75529 A21 1.68316 -0.00001 0.00000 -0.00012 -0.00012 1.68304 A22 2.07705 -0.00003 0.00000 -0.00011 -0.00011 2.07694 A23 2.07503 0.00001 0.00000 -0.00012 -0.00012 2.07491 A24 1.98644 0.00001 0.00000 0.00015 0.00015 1.98659 A25 1.77751 0.00001 0.00000 -0.00002 -0.00002 1.77749 A26 1.68314 -0.00001 0.00000 -0.00004 -0.00004 1.68310 A27 1.75496 0.00002 0.00000 0.00030 0.00030 1.75527 A28 2.07503 0.00001 0.00000 -0.00017 -0.00017 2.07486 A29 2.07709 -0.00003 0.00000 -0.00007 -0.00007 2.07701 A30 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 D1 0.31505 0.00001 0.00000 0.00033 0.00033 0.31538 D2 2.87084 0.00000 0.00000 0.00023 0.00023 2.87107 D3 -1.59239 -0.00001 0.00000 0.00005 0.00005 -1.59234 D4 3.10223 0.00001 0.00000 0.00046 0.00046 3.10269 D5 -0.62517 0.00000 0.00000 0.00036 0.00036 -0.62481 D6 1.19479 -0.00001 0.00000 0.00018 0.00018 1.19497 D7 -2.87095 0.00000 0.00000 -0.00031 -0.00031 -2.87126 D8 -0.31502 -0.00001 0.00000 -0.00052 -0.00052 -0.31554 D9 1.59233 0.00001 0.00000 -0.00019 -0.00019 1.59213 D10 0.62505 0.00000 0.00000 -0.00044 -0.00044 0.62462 D11 -3.10221 -0.00001 0.00000 -0.00065 -0.00065 -3.10285 D12 -1.19486 0.00001 0.00000 -0.00032 -0.00032 -1.19518 D13 -0.95894 -0.00003 0.00000 -0.00043 -0.00043 -0.95937 D14 -3.10383 -0.00001 0.00000 -0.00041 -0.00041 -3.10424 D15 1.15923 -0.00002 0.00000 -0.00059 -0.00059 1.15864 D16 -3.10383 -0.00001 0.00000 -0.00041 -0.00041 -3.10424 D17 1.03447 0.00001 0.00000 -0.00039 -0.00039 1.03407 D18 -0.98566 -0.00001 0.00000 -0.00057 -0.00057 -0.98623 D19 1.15923 -0.00002 0.00000 -0.00059 -0.00059 1.15864 D20 -0.98566 -0.00001 0.00000 -0.00057 -0.00057 -0.98623 D21 -3.00578 -0.00002 0.00000 -0.00075 -0.00075 -3.00654 D22 0.95911 0.00003 0.00000 0.00070 0.00070 0.95981 D23 -1.15905 0.00002 0.00000 0.00090 0.00090 -1.15815 D24 3.10400 0.00001 0.00000 0.00072 0.00072 3.10472 D25 -1.15905 0.00002 0.00000 0.00090 0.00090 -1.15815 D26 3.00598 0.00002 0.00000 0.00109 0.00109 3.00707 D27 0.98584 0.00001 0.00000 0.00092 0.00092 0.98676 D28 3.10400 0.00001 0.00000 0.00072 0.00072 3.10472 D29 0.98584 0.00001 0.00000 0.00092 0.00092 0.98676 D30 -1.03430 -0.00001 0.00000 0.00075 0.00075 -1.03355 D31 -1.59239 -0.00001 0.00000 0.00005 0.00005 -1.59234 D32 0.31505 0.00001 0.00000 0.00033 0.00033 0.31538 D33 2.87084 0.00000 0.00000 0.00023 0.00023 2.87107 D34 1.19479 -0.00001 0.00000 0.00018 0.00018 1.19497 D35 3.10223 0.00001 0.00000 0.00046 0.00046 3.10269 D36 -0.62517 0.00000 0.00000 0.00036 0.00036 -0.62481 D37 1.59233 0.00001 0.00000 -0.00019 -0.00019 1.59213 D38 -2.87095 0.00000 0.00000 -0.00031 -0.00031 -2.87126 D39 -0.31502 -0.00001 0.00000 -0.00052 -0.00052 -0.31554 D40 -1.19486 0.00001 0.00000 -0.00032 -0.00032 -1.19518 D41 0.62505 0.00000 0.00000 -0.00044 -0.00044 0.62462 D42 -3.10221 -0.00001 0.00000 -0.00065 -0.00065 -3.10285 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001580 0.001800 YES RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-1.710347D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0208 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1788 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1774 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5297 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0064 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8903 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8463 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8145 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5552 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.4379 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8904 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0083 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.8438 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8164 -DE/DX = 0.0 ! ! A14 A(7,6,14) 96.4367 -DE/DX = 0.0 ! ! A15 A(8,6,14) 100.552 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1788 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1774 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5297 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8463 -DE/DX = 0.0 ! ! A20 A(3,11,12) 100.5552 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.4379 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0064 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8903 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8145 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8438 -DE/DX = 0.0 ! ! A26 A(6,14,15) 96.4367 -DE/DX = 0.0 ! ! A27 A(6,14,16) 100.552 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8904 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0083 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8164 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0508 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4869 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.237 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7444 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8196 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 68.4566 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.4932 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0495 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 91.2336 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.8129 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7434 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -68.4603 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.9435 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.8365 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 66.419 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.8365 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 59.2705 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.4741 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 66.419 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.4741 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -172.2186 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.9529 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) -66.4086 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) 177.8459 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -66.4086 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 172.2299 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.4844 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 177.8459 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.4844 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -59.261 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -91.237 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0508 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4869 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 68.4566 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7444 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8196 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 91.2336 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.4932 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.0495 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -68.4603 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 35.8129 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.7434 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279151 1.412102 -0.000021 2 1 0 1.281604 1.802696 -0.000071 3 6 0 -0.255563 0.977512 1.206371 4 1 0 0.200627 1.300509 2.125797 5 1 0 -1.316414 0.824661 1.278802 6 6 0 -0.255641 0.977507 -1.206358 7 1 0 -1.316478 0.824553 -1.278685 8 1 0 0.200471 1.300464 -2.125836 9 6 0 -0.279151 -1.412102 -0.000021 10 1 0 -1.281604 -1.802696 -0.000071 11 6 0 0.255563 -0.977512 1.206371 12 1 0 -0.200627 -1.300509 2.125797 13 1 0 1.316414 -0.824661 1.278802 14 6 0 0.255641 -0.977507 -1.206358 15 1 0 1.316478 -0.824553 -1.278685 16 1 0 -0.200471 -1.300464 -2.125836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389305 2.121158 0.000000 4 H 2.130192 2.437214 1.076002 0.000000 5 H 2.127511 3.056430 1.074250 1.801456 0.000000 6 C 1.389289 2.121129 2.412729 3.378723 2.706404 7 H 2.127493 3.056411 2.706370 3.757477 2.557487 8 H 2.130198 2.437204 3.378737 4.251632 3.757511 9 C 2.878858 3.573637 2.676974 3.479590 2.777483 10 H 3.573637 4.423674 3.199659 4.043044 2.922282 11 C 2.676974 3.199659 2.020734 2.457182 2.392527 12 H 3.479590 4.043044 2.457182 2.631787 2.545334 13 H 2.777483 2.922282 2.392527 2.545334 3.106774 14 C 2.676945 3.199572 3.147172 4.036786 3.448940 15 H 2.777346 2.922073 3.448804 4.165514 4.024023 16 H 3.479532 4.042899 4.036807 5.000232 4.165699 6 7 8 9 10 6 C 0.000000 7 H 1.074244 0.000000 8 H 1.076001 1.801469 0.000000 9 C 2.676945 2.777346 3.479532 0.000000 10 H 3.199572 2.922073 4.042899 1.075861 0.000000 11 C 3.147172 3.448804 4.036807 1.389305 2.121158 12 H 4.036786 4.165514 5.000232 2.130192 2.437214 13 H 3.448940 4.024023 4.165699 2.127511 3.056430 14 C 2.020765 2.392532 2.457161 1.389289 2.121129 15 H 2.392532 3.106767 2.545355 2.127493 3.056411 16 H 2.457161 2.545355 2.631651 2.130198 2.437204 11 12 13 14 15 11 C 0.000000 12 H 1.076002 0.000000 13 H 1.074250 1.801456 0.000000 14 C 2.412729 3.378723 2.706404 0.000000 15 H 2.706370 3.757477 2.557487 1.074244 0.000000 16 H 3.378737 4.251632 3.757511 1.076001 1.801469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265199 1.414788 -0.000019 2 1 0 1.263748 1.815259 -0.000069 3 6 0 -0.265199 0.974942 1.206373 4 1 0 0.187781 1.302426 2.125798 5 1 0 -1.324489 0.811627 1.278804 6 6 0 -0.265277 0.974936 -1.206356 7 1 0 -1.324552 0.811518 -1.278683 8 1 0 0.187625 1.302380 -2.125834 9 6 0 -0.265199 -1.414788 -0.000019 10 1 0 -1.263748 -1.815259 -0.000069 11 6 0 0.265199 -0.974942 1.206373 12 1 0 -0.187781 -1.302426 2.125798 13 1 0 1.324489 -0.811627 1.278804 14 6 0 0.265277 -0.974936 -1.206356 15 1 0 1.324552 -0.811518 -1.278683 16 1 0 -0.187625 -1.302380 -2.125834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895566 4.0334551 2.4711512 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10047 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50751 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20666 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88831 0.89376 Alpha virt. eigenvalues -- 0.93608 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12138 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62753 1.67664 Alpha virt. eigenvalues -- 1.77720 1.95815 2.00059 2.28256 2.30775 Alpha virt. eigenvalues -- 2.75349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303578 0.407692 0.438472 -0.044487 -0.049697 0.438495 2 H 0.407692 0.468774 -0.042396 -0.002380 0.002274 -0.042400 3 C 0.438472 -0.042396 5.372909 0.387630 0.397061 -0.112718 4 H -0.044487 -0.002380 0.387630 0.471788 -0.024087 0.003382 5 H -0.049697 0.002274 0.397061 -0.024087 0.474375 0.000558 6 C 0.438495 -0.042400 -0.112718 0.003382 0.000558 5.372934 7 H -0.049699 0.002274 0.000558 -0.000042 0.001850 0.397063 8 H -0.044485 -0.002379 0.003382 -0.000062 -0.000042 0.387631 9 C -0.052703 0.000010 -0.055771 0.001084 -0.006375 -0.055773 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055771 0.000219 0.093362 -0.010548 -0.020978 -0.018447 12 H 0.001084 -0.000016 -0.010548 -0.000291 -0.000563 0.000187 13 H -0.006375 0.000397 -0.020978 -0.000563 0.000957 0.000460 14 C -0.055773 0.000218 -0.018447 0.000187 0.000460 0.093316 15 H -0.006377 0.000397 0.000460 -0.000011 -0.000005 -0.020976 16 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010547 7 8 9 10 11 12 1 C -0.049699 -0.044485 -0.052703 0.000010 -0.055771 0.001084 2 H 0.002274 -0.002379 0.000010 0.000004 0.000219 -0.000016 3 C 0.000558 0.003382 -0.055771 0.000219 0.093362 -0.010548 4 H -0.000042 -0.000062 0.001084 -0.000016 -0.010548 -0.000291 5 H 0.001850 -0.000042 -0.006375 0.000397 -0.020978 -0.000563 6 C 0.397063 0.387631 -0.055773 0.000218 -0.018447 0.000187 7 H 0.474369 -0.024084 -0.006377 0.000397 0.000460 -0.000011 8 H -0.024084 0.471777 0.001084 -0.000016 0.000187 0.000000 9 C -0.006377 0.001084 5.303578 0.407692 0.438472 -0.044487 10 H 0.000397 -0.000016 0.407692 0.468774 -0.042396 -0.002380 11 C 0.000460 0.000187 0.438472 -0.042396 5.372909 0.387630 12 H -0.000011 0.000000 -0.044487 -0.002380 0.387630 0.471788 13 H -0.000005 -0.000011 -0.049697 0.002274 0.397061 -0.024087 14 C -0.020976 -0.010547 0.438495 -0.042400 -0.112718 0.003382 15 H 0.000957 -0.000563 -0.049699 0.002274 0.000558 -0.000042 16 H -0.000563 -0.000291 -0.044485 -0.002379 0.003382 -0.000062 13 14 15 16 1 C -0.006375 -0.055773 -0.006377 0.001084 2 H 0.000397 0.000218 0.000397 -0.000016 3 C -0.020978 -0.018447 0.000460 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000957 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093316 -0.020976 -0.010547 7 H -0.000005 -0.020976 0.000957 -0.000563 8 H -0.000011 -0.010547 -0.000563 -0.000291 9 C -0.049697 0.438495 -0.049699 -0.044485 10 H 0.002274 -0.042400 0.002274 -0.002379 11 C 0.397061 -0.112718 0.000558 0.003382 12 H -0.024087 0.003382 -0.000042 -0.000062 13 H 0.474375 0.000558 0.001850 -0.000042 14 C 0.000558 5.372934 0.397063 0.387631 15 H 0.001850 0.397063 0.474369 -0.024084 16 H -0.000042 0.387631 -0.024084 0.471777 Mulliken charges: 1 1 C -0.225050 2 H 0.207327 3 C -0.433382 4 H 0.218415 5 H 0.223824 6 C -0.433383 7 H 0.223827 8 H 0.218421 9 C -0.225050 10 H 0.207327 11 C -0.433382 12 H 0.218415 13 H 0.223824 14 C -0.433383 15 H 0.223827 16 H 0.218421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017723 3 C 0.008857 6 C 0.008865 9 C -0.017723 11 C 0.008857 14 C 0.008865 Electronic spatial extent (au): = 569.9685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9121 YY= -44.3414 ZZ= -35.6386 XY= 2.0896 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0519 YY= -5.3773 ZZ= 3.3254 XY= 2.0896 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0012 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0002 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.6025 YYYY= -404.2080 ZZZZ= -308.3070 XXXY= 3.8244 XXXZ= 0.0000 YYYX= 14.8411 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6561 XXZZ= -68.8998 YYZZ= -111.4372 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.3990 N-N= 2.317445995015D+02 E-N=-1.001829165713D+03 KE= 2.312256877972D+02 Symmetry A KE= 1.160242283541D+02 Symmetry B KE= 1.152014594431D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RHF|3-21G|C6H10|SG2613|28-Oct-2015| 0||# opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity int egral=grid=ultrafine||bond_opt||0,1|C,0.2791508948,1.4121016426,-0.000 0208907|H,1.2816039931,1.8026964177,-0.0000705634|C,-0.2555629529,0.97 75118435,1.2063708875|H,0.2006273668,1.3005093728,2.1257966884|H,-1.31 64136916,0.8246610031,1.2788024394|C,-0.2556407186,0.9775072504,-1.206 3581311|H,-1.3164775438,0.8245528541,-1.2786847212|H,0.2004711101,1.30 04644735,-2.1258357092|C,-0.2791508948,-1.4121016426,-0.0000208907|H,- 1.2816039931,-1.8026964177,-0.0000705634|C,0.2555629529,-0.9775118435, 1.2063708875|H,-0.2006273668,-1.3005093728,2.1257966884|H,1.3164136916 ,-0.8246610031,1.2788024394|C,0.2556407186,-0.9775072504,-1.2063581311 |H,1.3164775438,-0.8245528541,-1.2786847212|H,-0.2004711101,-1.3004644 735,-2.1258357092||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223| RMSD=9.659e-009|RMSF=2.216e-005|Dipole=0.,0.,-0.0000522|Quadrupole=1.5 556784,-4.0280509,2.4723725,1.4987525,0.,0.|PG=C02 [X(C6H10)]||@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 28 14:56:50 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\bond_opt.chk" -------- bond_opt -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2791508948,1.4121016426,-0.0000208907 H,0,1.2816039931,1.8026964177,-0.0000705634 C,0,-0.2555629529,0.9775118435,1.2063708875 H,0,0.2006273668,1.3005093728,2.1257966884 H,0,-1.3164136916,0.8246610031,1.2788024394 C,0,-0.2556407186,0.9775072504,-1.2063581311 H,0,-1.3164775438,0.8245528541,-1.2786847212 H,0,0.2004711101,1.3004644735,-2.1258357092 C,0,-0.2791508948,-1.4121016426,-0.0000208907 H,0,-1.2816039931,-1.8026964177,-0.0000705634 C,0,0.2555629529,-0.9775118435,1.2063708875 H,0,-0.2006273668,-1.3005093728,2.1257966884 H,0,1.3164136916,-0.8246610031,1.2788024394 C,0,0.2556407186,-0.9775072504,-1.2063581311 H,0,1.3164775438,-0.8245528541,-1.2786847212 H,0,-0.2004711101,-1.3004644735,-2.1258357092 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0207 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0208 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1788 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1774 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5297 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0064 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8903 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8463 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8145 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 100.5552 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 96.4379 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8904 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0083 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 101.8438 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8164 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 96.4367 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 100.552 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1788 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1774 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5297 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 101.8463 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 100.5552 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 96.4379 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0064 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8903 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8145 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 101.8438 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 96.4367 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 100.552 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8904 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0083 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8164 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0508 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4869 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.237 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7444 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.8196 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 68.4566 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -164.4932 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -18.0495 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 91.2336 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 35.8129 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.7434 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -68.4603 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -54.9435 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) -177.8365 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 66.419 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -177.8365 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 59.2705 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) -56.4741 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) 66.419 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) -56.4741 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) -172.2186 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 54.9529 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) -66.4086 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) 177.8459 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) -66.4086 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) 172.2299 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.4844 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) 177.8459 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.4844 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) -59.261 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) -91.237 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0508 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.4869 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) 68.4566 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.7444 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.8196 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) 91.2336 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -164.4932 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -18.0495 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -68.4603 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 35.8129 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.7434 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279151 1.412102 -0.000021 2 1 0 1.281604 1.802696 -0.000071 3 6 0 -0.255563 0.977512 1.206371 4 1 0 0.200627 1.300509 2.125797 5 1 0 -1.316414 0.824661 1.278802 6 6 0 -0.255641 0.977507 -1.206358 7 1 0 -1.316478 0.824553 -1.278685 8 1 0 0.200471 1.300464 -2.125836 9 6 0 -0.279151 -1.412102 -0.000021 10 1 0 -1.281604 -1.802696 -0.000071 11 6 0 0.255563 -0.977512 1.206371 12 1 0 -0.200627 -1.300509 2.125797 13 1 0 1.316414 -0.824661 1.278802 14 6 0 0.255641 -0.977507 -1.206358 15 1 0 1.316478 -0.824553 -1.278685 16 1 0 -0.200471 -1.300464 -2.125836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389305 2.121158 0.000000 4 H 2.130192 2.437214 1.076002 0.000000 5 H 2.127511 3.056430 1.074250 1.801456 0.000000 6 C 1.389289 2.121129 2.412729 3.378723 2.706404 7 H 2.127493 3.056411 2.706370 3.757477 2.557487 8 H 2.130198 2.437204 3.378737 4.251632 3.757511 9 C 2.878858 3.573637 2.676974 3.479590 2.777483 10 H 3.573637 4.423674 3.199659 4.043044 2.922282 11 C 2.676974 3.199659 2.020734 2.457182 2.392527 12 H 3.479590 4.043044 2.457182 2.631787 2.545334 13 H 2.777483 2.922282 2.392527 2.545334 3.106774 14 C 2.676945 3.199572 3.147172 4.036786 3.448940 15 H 2.777346 2.922073 3.448804 4.165514 4.024023 16 H 3.479532 4.042899 4.036807 5.000232 4.165699 6 7 8 9 10 6 C 0.000000 7 H 1.074244 0.000000 8 H 1.076001 1.801469 0.000000 9 C 2.676945 2.777346 3.479532 0.000000 10 H 3.199572 2.922073 4.042899 1.075861 0.000000 11 C 3.147172 3.448804 4.036807 1.389305 2.121158 12 H 4.036786 4.165514 5.000232 2.130192 2.437214 13 H 3.448940 4.024023 4.165699 2.127511 3.056430 14 C 2.020765 2.392532 2.457161 1.389289 2.121129 15 H 2.392532 3.106767 2.545355 2.127493 3.056411 16 H 2.457161 2.545355 2.631651 2.130198 2.437204 11 12 13 14 15 11 C 0.000000 12 H 1.076002 0.000000 13 H 1.074250 1.801456 0.000000 14 C 2.412729 3.378723 2.706404 0.000000 15 H 2.706370 3.757477 2.557487 1.074244 0.000000 16 H 3.378737 4.251632 3.757511 1.076001 1.801469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265199 1.414788 -0.000019 2 1 0 1.263748 1.815259 -0.000069 3 6 0 -0.265199 0.974942 1.206373 4 1 0 0.187781 1.302426 2.125798 5 1 0 -1.324489 0.811627 1.278804 6 6 0 -0.265277 0.974936 -1.206356 7 1 0 -1.324552 0.811518 -1.278683 8 1 0 0.187625 1.302380 -2.125834 9 6 0 -0.265199 -1.414788 -0.000019 10 1 0 -1.263748 -1.815259 -0.000069 11 6 0 0.265199 -0.974942 1.206373 12 1 0 -0.187781 -1.302426 2.125798 13 1 0 1.324489 -0.811627 1.278804 14 6 0 0.265277 -0.974936 -1.206356 15 1 0 1.324552 -0.811518 -1.278683 16 1 0 -0.187625 -1.302380 -2.125834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895566 4.0334551 2.4711512 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7445995015 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\bond_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322319 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.73D+01 3.50D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.61D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.01D-03 2.67D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.06D-04 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.11D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 9.00D-12 8.18D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.31D-12 3.20D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.79D-14 7.90D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 6.98D-02 1.25D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 4.69D-03 3.00D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 7.76D-05 2.30D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.90D-07 1.80D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.65D-09 1.99D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 4.11D-11 1.49D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 3.42D-13 1.21D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.64D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 171 with 27 vectors. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10047 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50751 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20666 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88831 0.89376 Alpha virt. eigenvalues -- 0.93608 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12138 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62753 1.67664 Alpha virt. eigenvalues -- 1.77720 1.95815 2.00059 2.28256 2.30775 Alpha virt. eigenvalues -- 2.75349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303578 0.407692 0.438472 -0.044487 -0.049697 0.438495 2 H 0.407692 0.468774 -0.042396 -0.002380 0.002274 -0.042400 3 C 0.438472 -0.042396 5.372909 0.387630 0.397061 -0.112718 4 H -0.044487 -0.002380 0.387630 0.471788 -0.024087 0.003382 5 H -0.049697 0.002274 0.397061 -0.024087 0.474375 0.000558 6 C 0.438495 -0.042400 -0.112718 0.003382 0.000558 5.372934 7 H -0.049699 0.002274 0.000558 -0.000042 0.001850 0.397063 8 H -0.044485 -0.002379 0.003382 -0.000062 -0.000042 0.387631 9 C -0.052703 0.000010 -0.055771 0.001084 -0.006375 -0.055773 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055771 0.000219 0.093362 -0.010548 -0.020978 -0.018447 12 H 0.001084 -0.000016 -0.010548 -0.000291 -0.000563 0.000187 13 H -0.006375 0.000397 -0.020978 -0.000563 0.000957 0.000460 14 C -0.055773 0.000218 -0.018447 0.000187 0.000460 0.093316 15 H -0.006377 0.000397 0.000460 -0.000011 -0.000005 -0.020976 16 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010547 7 8 9 10 11 12 1 C -0.049699 -0.044485 -0.052703 0.000010 -0.055771 0.001084 2 H 0.002274 -0.002379 0.000010 0.000004 0.000219 -0.000016 3 C 0.000558 0.003382 -0.055771 0.000219 0.093362 -0.010548 4 H -0.000042 -0.000062 0.001084 -0.000016 -0.010548 -0.000291 5 H 0.001850 -0.000042 -0.006375 0.000397 -0.020978 -0.000563 6 C 0.397063 0.387631 -0.055773 0.000218 -0.018447 0.000187 7 H 0.474369 -0.024084 -0.006377 0.000397 0.000460 -0.000011 8 H -0.024084 0.471777 0.001084 -0.000016 0.000187 0.000000 9 C -0.006377 0.001084 5.303578 0.407692 0.438472 -0.044487 10 H 0.000397 -0.000016 0.407692 0.468774 -0.042396 -0.002380 11 C 0.000460 0.000187 0.438472 -0.042396 5.372909 0.387630 12 H -0.000011 0.000000 -0.044487 -0.002380 0.387630 0.471788 13 H -0.000005 -0.000011 -0.049697 0.002274 0.397061 -0.024087 14 C -0.020976 -0.010547 0.438495 -0.042400 -0.112718 0.003382 15 H 0.000957 -0.000563 -0.049699 0.002274 0.000558 -0.000042 16 H -0.000563 -0.000291 -0.044485 -0.002379 0.003382 -0.000062 13 14 15 16 1 C -0.006375 -0.055773 -0.006377 0.001084 2 H 0.000397 0.000218 0.000397 -0.000016 3 C -0.020978 -0.018447 0.000460 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000957 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093316 -0.020976 -0.010547 7 H -0.000005 -0.020976 0.000957 -0.000563 8 H -0.000011 -0.010547 -0.000563 -0.000291 9 C -0.049697 0.438495 -0.049699 -0.044485 10 H 0.002274 -0.042400 0.002274 -0.002379 11 C 0.397061 -0.112718 0.000558 0.003382 12 H -0.024087 0.003382 -0.000042 -0.000062 13 H 0.474375 0.000558 0.001850 -0.000042 14 C 0.000558 5.372934 0.397063 0.387631 15 H 0.001850 0.397063 0.474369 -0.024084 16 H -0.000042 0.387631 -0.024084 0.471777 Mulliken charges: 1 1 C -0.225050 2 H 0.207327 3 C -0.433382 4 H 0.218415 5 H 0.223824 6 C -0.433383 7 H 0.223827 8 H 0.218421 9 C -0.225050 10 H 0.207327 11 C -0.433382 12 H 0.218415 13 H 0.223824 14 C -0.433383 15 H 0.223827 16 H 0.218421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017723 3 C 0.008857 6 C 0.008865 9 C -0.017723 11 C 0.008857 14 C 0.008865 APT charges: 1 1 C -0.212413 2 H 0.027391 3 C 0.084236 4 H 0.017985 5 H -0.009715 6 C 0.084223 7 H -0.009709 8 H 0.018002 9 C -0.212413 10 H 0.027391 11 C 0.084236 12 H 0.017985 13 H -0.009715 14 C 0.084223 15 H -0.009709 16 H 0.018002 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185023 3 C 0.092506 6 C 0.092516 9 C -0.185023 11 C 0.092506 14 C 0.092516 Electronic spatial extent (au): = 569.9685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9121 YY= -44.3414 ZZ= -35.6386 XY= 2.0896 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0519 YY= -5.3773 ZZ= 3.3254 XY= 2.0896 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0012 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0002 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.6025 YYYY= -404.2080 ZZZZ= -308.3070 XXXY= 3.8244 XXXZ= 0.0000 YYYX= 14.8411 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6561 XXZZ= -68.8998 YYZZ= -111.4372 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.3990 N-N= 2.317445995015D+02 E-N=-1.001829165742D+03 KE= 2.312256878003D+02 Symmetry A KE= 1.160242283590D+02 Symmetry B KE= 1.152014594413D+02 Exact polarizability: 49.669 5.667 64.256 0.000 0.000 70.959 Approx polarizability: 45.751 7.230 63.984 0.000 0.000 69.212 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8863 -0.0007 -0.0005 0.0004 2.3023 5.8232 Low frequencies --- 8.4241 209.6369 395.8768 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4508758 8.0414803 2.5533416 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0072275 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8863 209.6369 395.8768 Red. masses -- 9.8847 2.2192 6.7692 Frc consts -- 3.8958 0.0575 0.6250 IR Inten -- 5.8301 1.5757 0.0000 Raman Activ -- 0.0000 0.0000 16.9699 Depolar (P) -- 0.2432 0.3270 0.3828 Depolar (U) -- 0.3913 0.4928 0.5537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 0.00 -0.06 -0.01 0.20 0.00 2 1 0.00 0.00 0.05 0.00 0.00 -0.21 -0.04 0.26 0.00 3 6 -0.06 0.43 -0.07 0.15 0.04 0.03 -0.05 0.33 0.00 4 1 0.04 0.00 0.02 0.33 0.02 -0.05 -0.02 0.25 0.01 5 1 0.05 -0.20 -0.05 0.15 0.17 0.20 -0.01 0.16 -0.02 6 6 0.06 -0.43 -0.07 -0.15 -0.04 0.03 -0.05 0.33 0.00 7 1 -0.05 0.20 -0.05 -0.15 -0.17 0.20 -0.01 0.16 0.02 8 1 -0.04 0.00 0.02 -0.33 -0.02 -0.05 -0.02 0.25 -0.01 9 6 0.00 0.00 0.13 0.00 0.00 -0.06 0.01 -0.20 0.00 10 1 0.00 0.00 0.05 0.00 0.00 -0.21 0.04 -0.26 0.00 11 6 0.06 -0.43 -0.07 -0.15 -0.04 0.03 0.05 -0.33 0.00 12 1 -0.04 0.00 0.02 -0.33 -0.02 -0.05 0.02 -0.25 0.01 13 1 -0.05 0.20 -0.05 -0.15 -0.17 0.20 0.01 -0.16 -0.02 14 6 -0.06 0.43 -0.07 0.15 0.04 0.03 0.05 -0.33 0.00 15 1 0.05 -0.20 -0.05 0.15 0.17 0.20 0.01 -0.16 0.02 16 1 0.04 0.00 0.02 0.33 0.02 -0.05 0.02 -0.25 -0.01 4 5 6 B B A Frequencies -- 419.1602 421.9347 496.9441 Red. masses -- 4.3771 1.9979 1.8040 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3641 0.0000 Raman Activ -- 17.2357 0.0000 3.8875 Depolar (P) -- 0.7500 0.7500 0.5427 Depolar (U) -- 0.8571 0.8571 0.7036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.14 -0.09 0.00 -0.11 0.00 0.00 2 1 0.00 0.00 0.11 0.25 -0.37 0.00 -0.15 0.10 0.00 3 6 -0.04 0.20 0.17 -0.06 0.05 -0.05 0.06 0.00 0.09 4 1 0.05 0.16 0.14 -0.16 -0.02 0.02 0.28 0.06 -0.04 5 1 -0.05 0.26 0.23 -0.09 0.18 -0.24 0.08 0.03 0.36 6 6 0.04 -0.20 0.17 -0.06 0.05 0.05 0.06 0.00 -0.09 7 1 0.05 -0.26 0.23 -0.09 0.18 0.24 0.08 0.03 -0.36 8 1 -0.05 -0.16 0.14 -0.16 -0.02 -0.02 0.28 0.06 0.04 9 6 0.00 0.00 -0.12 0.14 -0.09 0.00 0.11 0.00 0.00 10 1 0.00 0.00 -0.11 0.25 -0.37 0.00 0.15 -0.10 0.00 11 6 -0.04 0.20 -0.17 -0.06 0.05 0.05 -0.06 0.00 0.09 12 1 0.05 0.16 -0.14 -0.16 -0.02 -0.02 -0.28 -0.06 -0.04 13 1 -0.05 0.26 -0.23 -0.09 0.18 0.24 -0.08 -0.03 0.36 14 6 0.04 -0.20 -0.17 -0.06 0.05 -0.05 -0.06 0.00 -0.09 15 1 0.05 -0.26 -0.23 -0.09 0.18 -0.24 -0.08 -0.03 -0.36 16 1 -0.05 -0.16 -0.14 -0.16 -0.02 0.02 -0.28 -0.06 0.04 7 8 9 B A B Frequencies -- 527.9330 574.6994 876.1716 Red. masses -- 1.5776 2.6356 1.6031 Frc consts -- 0.2591 0.5129 0.7251 IR Inten -- 1.2929 0.0000 171.5178 Raman Activ -- 0.0000 36.1789 0.0000 Depolar (P) -- 0.7500 0.7495 0.7500 Depolar (U) -- 0.8571 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 0.00 0.01 0.22 0.00 -0.02 0.15 0.00 2 1 0.06 -0.36 0.00 -0.13 0.58 0.00 0.18 -0.33 0.00 3 6 0.00 0.05 0.07 0.09 -0.06 -0.05 -0.01 -0.04 -0.02 4 1 0.24 0.00 -0.03 -0.02 -0.06 0.01 0.12 -0.36 0.03 5 1 -0.01 0.19 0.27 0.09 -0.11 -0.11 -0.03 0.14 0.03 6 6 0.00 0.05 -0.07 0.09 -0.06 0.05 -0.01 -0.04 0.02 7 1 -0.01 0.19 -0.27 0.09 -0.11 0.11 -0.03 0.14 -0.03 8 1 0.24 0.00 0.03 -0.02 -0.06 -0.01 0.12 -0.36 -0.03 9 6 -0.05 -0.10 0.00 -0.01 -0.22 0.00 -0.02 0.15 0.00 10 1 0.06 -0.36 0.00 0.13 -0.58 0.00 0.18 -0.33 0.00 11 6 0.00 0.05 -0.07 -0.09 0.06 -0.05 -0.01 -0.04 0.02 12 1 0.24 0.00 0.03 0.02 0.06 0.01 0.12 -0.36 -0.03 13 1 -0.01 0.19 -0.27 -0.09 0.11 -0.11 -0.03 0.14 -0.03 14 6 0.00 0.05 0.07 -0.09 0.06 0.05 -0.01 -0.04 -0.02 15 1 -0.01 0.19 0.27 -0.09 0.11 0.11 -0.03 0.14 0.03 16 1 0.24 0.00 -0.03 0.02 0.06 -0.01 0.12 -0.36 0.03 10 11 12 A A B Frequencies -- 876.6008 905.2625 909.6162 Red. masses -- 1.3916 1.1817 1.1446 Frc consts -- 0.6300 0.5706 0.5580 IR Inten -- 0.0000 30.1251 0.0000 Raman Activ -- 9.7568 0.0000 0.7361 Depolar (P) -- 0.7227 0.3444 0.7500 Depolar (U) -- 0.8390 0.5123 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.11 0.00 0.00 0.00 0.06 0.00 0.00 0.02 2 1 -0.16 0.41 0.00 0.00 0.00 0.11 0.00 0.00 -0.06 3 6 0.02 0.01 0.04 0.01 -0.02 -0.04 0.04 0.02 0.03 4 1 -0.16 0.31 0.02 0.17 -0.42 0.02 -0.26 0.20 0.11 5 1 0.04 -0.14 -0.06 0.05 -0.18 0.03 0.08 -0.29 -0.20 6 6 0.02 0.01 -0.04 -0.01 0.02 -0.04 -0.04 -0.02 0.03 7 1 0.04 -0.14 0.06 -0.05 0.18 0.03 -0.08 0.29 -0.20 8 1 -0.16 0.31 -0.02 -0.17 0.42 0.02 0.26 -0.20 0.11 9 6 -0.05 0.11 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 10 1 0.16 -0.41 0.00 0.00 0.00 0.11 0.00 0.00 0.06 11 6 -0.02 -0.01 0.04 -0.01 0.02 -0.04 0.04 0.02 -0.03 12 1 0.16 -0.31 0.02 -0.17 0.42 0.02 -0.26 0.20 -0.11 13 1 -0.04 0.14 -0.06 -0.05 0.18 0.03 0.08 -0.29 0.20 14 6 -0.02 -0.01 -0.04 0.01 -0.02 -0.04 -0.04 -0.02 -0.03 15 1 -0.04 0.14 0.06 0.05 -0.18 0.03 -0.08 0.29 0.20 16 1 0.16 -0.31 -0.02 0.17 -0.42 0.02 0.26 -0.20 -0.11 13 14 15 A A B Frequencies -- 1019.0792 1087.1271 1097.1560 Red. masses -- 1.2972 1.9481 1.2743 Frc consts -- 0.7937 1.3565 0.9038 IR Inten -- 3.5105 0.0000 38.4079 Raman Activ -- 0.0000 36.3171 0.0000 Depolar (P) -- 0.6624 0.1277 0.7500 Depolar (U) -- 0.7969 0.2265 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.10 0.00 0.03 -0.04 0.00 2 1 0.00 0.00 0.20 0.19 -0.33 0.00 -0.16 0.42 0.00 3 6 -0.08 0.00 -0.01 0.02 -0.03 0.12 -0.02 -0.01 -0.06 4 1 0.23 -0.01 -0.15 -0.28 0.14 0.22 0.20 -0.11 -0.14 5 1 -0.10 0.24 0.29 -0.01 0.02 -0.09 -0.05 0.24 0.08 6 6 0.08 0.00 -0.01 0.02 -0.03 -0.12 -0.02 -0.01 0.06 7 1 0.10 -0.24 0.29 -0.01 0.02 0.09 -0.05 0.24 -0.08 8 1 -0.23 0.01 -0.15 -0.28 0.14 -0.22 0.20 -0.11 0.14 9 6 0.00 0.00 -0.02 0.00 -0.10 0.00 0.03 -0.04 0.00 10 1 0.00 0.00 0.20 -0.19 0.33 0.00 -0.16 0.42 0.00 11 6 0.08 0.00 -0.01 -0.02 0.03 0.12 -0.02 -0.01 0.06 12 1 -0.23 0.01 -0.15 0.28 -0.14 0.22 0.20 -0.11 0.14 13 1 0.10 -0.24 0.29 0.01 -0.02 -0.09 -0.05 0.24 -0.08 14 6 -0.08 0.00 -0.01 -0.02 0.03 -0.12 -0.02 -0.01 -0.06 15 1 -0.10 0.24 0.29 0.01 -0.02 0.09 -0.05 0.24 0.08 16 1 0.23 -0.01 -0.15 0.28 -0.14 -0.22 0.20 -0.11 -0.14 16 17 18 B B A Frequencies -- 1107.3575 1135.2375 1137.1281 Red. masses -- 1.0525 1.7013 1.0261 Frc consts -- 0.7604 1.2919 0.7817 IR Inten -- 0.0000 4.3493 2.7743 Raman Activ -- 3.5506 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.1374 Depolar (U) -- 0.8571 0.8571 0.2416 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.26 0.06 -0.32 0.00 0.00 0.00 -0.16 3 6 0.03 0.01 0.01 0.02 -0.02 -0.11 -0.01 0.01 0.01 4 1 -0.10 -0.26 0.16 0.09 0.31 -0.26 -0.05 -0.24 0.12 5 1 -0.03 0.23 -0.25 0.04 -0.04 0.02 -0.08 0.35 -0.18 6 6 -0.03 -0.01 0.01 0.02 -0.02 0.11 0.01 -0.01 0.01 7 1 0.03 -0.23 -0.25 0.04 -0.04 -0.02 0.08 -0.35 -0.18 8 1 0.10 0.26 0.16 0.09 0.31 0.26 0.05 0.24 0.12 9 6 0.00 0.00 0.00 -0.07 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.26 0.06 -0.32 0.00 0.00 0.00 -0.16 11 6 0.03 0.01 -0.01 0.02 -0.02 0.11 0.01 -0.01 0.01 12 1 -0.10 -0.26 -0.16 0.09 0.31 0.26 0.05 0.24 0.12 13 1 -0.03 0.23 0.25 0.04 -0.04 -0.02 0.08 -0.35 -0.18 14 6 -0.03 -0.01 -0.01 0.02 -0.02 -0.11 -0.01 0.01 0.01 15 1 0.03 -0.23 0.25 0.04 -0.04 0.02 -0.08 0.35 -0.18 16 1 0.10 0.26 -0.16 0.09 0.31 -0.26 -0.05 -0.24 0.12 19 20 21 A A B Frequencies -- 1164.8590 1221.8237 1247.2691 Red. masses -- 1.2569 1.1708 1.2331 Frc consts -- 1.0048 1.0298 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9698 12.5443 7.7205 Depolar (P) -- 0.6643 0.0862 0.7500 Depolar (U) -- 0.7983 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 -0.02 2 1 -0.05 0.20 0.00 0.08 -0.28 0.00 0.00 0.00 0.01 3 6 -0.02 0.03 0.06 0.04 0.03 -0.03 -0.02 0.07 -0.01 4 1 0.00 -0.40 0.20 0.01 0.04 -0.02 0.09 -0.34 0.06 5 1 0.01 -0.16 0.01 0.12 -0.43 -0.03 0.05 -0.33 0.05 6 6 -0.02 0.03 -0.06 0.04 0.03 0.03 0.02 -0.07 -0.01 7 1 0.01 -0.16 -0.01 0.12 -0.43 0.03 -0.05 0.33 0.05 8 1 0.00 -0.40 -0.20 0.01 0.04 0.02 -0.09 0.34 0.06 9 6 -0.04 0.03 0.00 0.04 0.00 0.00 0.00 0.00 0.02 10 1 0.05 -0.20 0.00 -0.08 0.28 0.00 0.00 0.00 -0.01 11 6 0.02 -0.03 0.06 -0.04 -0.03 -0.03 -0.02 0.07 0.01 12 1 0.00 0.40 0.20 -0.01 -0.04 -0.02 0.09 -0.34 -0.06 13 1 -0.01 0.16 0.01 -0.12 0.43 -0.03 0.05 -0.33 -0.05 14 6 0.02 -0.03 -0.06 -0.04 -0.03 0.03 0.02 -0.07 0.01 15 1 -0.01 0.16 -0.01 -0.12 0.43 0.03 -0.05 0.33 -0.05 16 1 0.00 0.40 -0.20 -0.01 -0.04 0.02 -0.09 0.34 -0.06 22 23 24 B A A Frequencies -- 1267.0169 1367.9116 1391.3937 Red. masses -- 1.3422 1.4600 1.8719 Frc consts -- 1.2695 1.6096 2.1352 IR Inten -- 6.2120 2.9457 0.0000 Raman Activ -- 0.0000 0.0000 23.8396 Depolar (P) -- 0.7500 0.5242 0.2107 Depolar (U) -- 0.8571 0.6879 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.00 0.10 -0.14 -0.07 0.00 2 1 0.00 0.02 0.00 0.00 0.00 0.52 -0.17 -0.02 0.00 3 6 0.02 -0.07 0.04 0.06 -0.01 -0.05 0.08 0.03 -0.01 4 1 -0.14 0.23 0.03 0.02 0.14 -0.09 -0.06 -0.12 0.10 5 1 -0.07 0.40 -0.08 0.02 0.19 -0.19 0.03 0.19 -0.39 6 6 0.02 -0.07 -0.04 -0.06 0.01 -0.05 0.08 0.03 0.01 7 1 -0.07 0.40 0.08 -0.02 -0.19 -0.19 0.03 0.19 0.39 8 1 -0.14 0.23 -0.03 -0.02 -0.14 -0.09 -0.06 -0.12 -0.10 9 6 -0.01 0.03 0.00 0.00 0.00 0.10 0.14 0.07 0.00 10 1 0.00 0.02 0.00 0.00 0.00 0.52 0.17 0.02 0.00 11 6 0.02 -0.07 -0.04 -0.06 0.01 -0.05 -0.08 -0.03 -0.01 12 1 -0.14 0.23 -0.03 -0.02 -0.14 -0.09 0.06 0.12 0.10 13 1 -0.07 0.40 0.08 -0.02 -0.19 -0.19 -0.03 -0.19 -0.39 14 6 0.02 -0.07 0.04 0.06 -0.01 -0.05 -0.08 -0.03 0.01 15 1 -0.07 0.40 -0.08 0.02 0.19 -0.19 -0.03 -0.19 0.39 16 1 -0.14 0.23 0.03 0.02 0.14 -0.09 0.06 0.12 -0.10 25 26 27 B B A Frequencies -- 1411.9850 1414.2465 1575.2756 Red. masses -- 1.3657 1.9616 1.4005 Frc consts -- 1.6042 2.3116 2.0476 IR Inten -- 0.0000 1.1725 4.9036 Raman Activ -- 26.1246 0.0005 0.0000 Depolar (P) -- 0.7500 0.7500 0.1445 Depolar (U) -- 0.8571 0.8571 0.2525 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.15 0.07 0.00 0.00 0.00 0.12 2 1 0.00 0.00 -0.62 0.17 0.03 0.00 0.00 0.00 -0.50 3 6 -0.05 -0.03 0.05 -0.08 -0.04 0.03 -0.02 -0.02 -0.01 4 1 -0.06 0.04 0.03 0.01 0.21 -0.09 0.21 0.12 -0.19 5 1 -0.04 -0.07 0.20 -0.04 -0.12 0.38 -0.03 0.00 -0.14 6 6 0.05 0.03 0.05 -0.08 -0.05 -0.03 0.02 0.02 -0.01 7 1 0.04 0.07 0.19 -0.04 -0.12 -0.38 0.03 0.00 -0.14 8 1 0.06 -0.04 0.03 0.01 0.21 0.09 -0.21 -0.12 -0.19 9 6 0.00 0.00 0.07 0.15 0.07 0.00 0.00 0.00 0.12 10 1 0.00 0.00 0.62 0.17 0.03 0.00 0.00 0.00 -0.50 11 6 -0.05 -0.03 -0.05 -0.08 -0.04 -0.03 0.02 0.02 -0.01 12 1 -0.06 0.04 -0.03 0.01 0.21 0.09 -0.21 -0.12 -0.19 13 1 -0.04 -0.07 -0.20 -0.04 -0.12 -0.38 0.03 0.00 -0.14 14 6 0.05 0.03 -0.05 -0.08 -0.05 0.03 -0.02 -0.02 -0.01 15 1 0.04 0.07 -0.19 -0.04 -0.12 0.38 -0.03 0.00 -0.14 16 1 0.06 -0.04 -0.03 0.01 0.21 -0.09 0.21 0.12 -0.19 28 29 30 B A B Frequencies -- 1605.9818 1677.7004 1679.4337 Red. masses -- 1.2441 1.4318 1.2231 Frc consts -- 1.8906 2.3744 2.0325 IR Inten -- 0.0000 0.1989 11.4848 Raman Activ -- 18.3055 0.0000 0.0000 Depolar (P) -- 0.7500 0.2128 0.7500 Depolar (U) -- 0.8571 0.3510 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 0.09 0.02 0.02 0.00 2 1 0.00 0.00 0.30 0.00 0.00 -0.21 0.03 0.01 0.00 3 6 0.02 0.00 0.00 0.03 -0.01 -0.07 -0.03 -0.01 0.06 4 1 -0.29 -0.07 0.19 -0.29 0.01 0.08 0.32 0.07 -0.15 5 1 0.01 0.08 0.26 0.03 0.11 0.34 -0.05 -0.07 -0.33 6 6 -0.02 0.00 0.00 -0.03 0.01 -0.07 -0.03 -0.01 -0.06 7 1 -0.01 -0.08 0.26 -0.03 -0.11 0.34 -0.05 -0.07 0.33 8 1 0.29 0.07 0.19 0.29 -0.01 0.08 0.32 0.07 0.15 9 6 0.00 0.00 0.10 0.00 0.00 0.09 0.02 0.02 0.00 10 1 0.00 0.00 -0.30 0.00 0.00 -0.21 0.03 0.01 0.00 11 6 0.02 0.00 0.00 -0.03 0.01 -0.07 -0.03 -0.01 -0.06 12 1 -0.29 -0.07 -0.19 0.29 -0.01 0.08 0.32 0.07 0.15 13 1 0.01 0.08 -0.26 -0.03 -0.11 0.34 -0.05 -0.07 0.33 14 6 -0.02 0.00 0.00 0.03 -0.01 -0.07 -0.03 -0.01 0.06 15 1 -0.01 -0.08 -0.26 0.03 0.11 0.34 -0.05 -0.07 -0.33 16 1 0.29 0.07 -0.19 -0.29 0.01 0.08 0.32 0.07 -0.15 31 32 33 A B B Frequencies -- 1680.7059 1731.9514 3299.1177 Red. masses -- 1.2185 2.5155 1.0605 Frc consts -- 2.0279 4.4458 6.8005 IR Inten -- 0.0000 0.0000 18.9751 Raman Activ -- 18.7655 3.3496 0.0285 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.00 0.00 -0.20 -0.02 -0.01 0.00 2 1 -0.03 -0.02 0.00 0.00 0.00 0.34 0.26 0.11 0.00 3 6 0.03 0.01 -0.06 -0.03 -0.02 0.11 -0.01 0.00 0.03 4 1 -0.33 -0.06 0.15 0.22 0.03 -0.02 -0.17 -0.11 -0.33 5 1 0.05 0.07 0.32 -0.06 -0.04 -0.32 0.26 0.05 -0.01 6 6 0.03 0.01 0.06 0.03 0.02 0.11 -0.01 0.00 -0.03 7 1 0.05 0.07 -0.32 0.06 0.04 -0.32 0.25 0.04 0.01 8 1 -0.33 -0.06 -0.15 -0.22 -0.03 -0.02 -0.16 -0.11 0.31 9 6 0.02 0.02 0.00 0.00 0.00 0.20 -0.02 -0.01 0.00 10 1 0.03 0.02 0.00 0.00 0.00 -0.34 0.26 0.11 0.00 11 6 -0.03 -0.01 -0.06 -0.03 -0.02 -0.11 -0.01 0.00 -0.03 12 1 0.33 0.06 0.15 0.22 0.03 0.02 -0.17 -0.11 0.33 13 1 -0.05 -0.07 0.32 -0.06 -0.04 0.32 0.26 0.05 0.01 14 6 -0.03 -0.01 0.06 0.03 0.02 -0.11 -0.01 0.00 0.03 15 1 -0.05 -0.07 -0.32 0.06 0.04 0.32 0.25 0.04 -0.01 16 1 0.33 0.06 -0.15 -0.22 -0.03 0.02 -0.16 -0.11 -0.31 34 35 36 B A A Frequencies -- 3299.6215 3303.9088 3305.9906 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7923 6.8395 6.8071 IR Inten -- 0.0109 0.0012 42.1604 Raman Activ -- 48.6278 148.5916 0.0037 Depolar (P) -- 0.7500 0.2704 0.4214 Depolar (U) -- 0.8571 0.4257 0.5929 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 0.00 2 1 0.01 0.00 0.00 -0.36 -0.15 0.00 0.00 0.00 0.00 3 6 0.01 0.00 -0.03 0.01 0.00 -0.03 -0.02 0.00 0.03 4 1 0.16 0.11 0.31 0.15 0.10 0.30 -0.16 -0.11 -0.31 5 1 -0.31 -0.06 0.01 -0.23 -0.04 0.01 0.33 0.06 -0.02 6 6 -0.01 0.00 -0.03 0.01 0.00 0.03 0.02 0.00 0.03 7 1 0.33 0.06 0.01 -0.23 -0.04 -0.01 -0.33 -0.06 -0.02 8 1 -0.17 -0.11 0.33 0.15 0.10 -0.29 0.16 0.11 -0.31 9 6 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.36 0.15 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 12 1 0.16 0.11 -0.31 -0.15 -0.10 0.30 0.16 0.11 -0.31 13 1 -0.31 -0.06 -0.01 0.23 0.04 0.01 -0.33 -0.06 -0.02 14 6 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 0.00 0.03 15 1 0.33 0.06 -0.01 0.23 0.04 -0.01 0.33 0.06 -0.02 16 1 -0.17 -0.11 -0.33 -0.15 -0.10 -0.29 -0.16 -0.11 -0.31 37 38 39 B A A Frequencies -- 3316.7713 3319.3658 3372.4077 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0500 7.0341 7.4689 IR Inten -- 26.6186 0.0000 6.2152 Raman Activ -- 0.0000 320.6215 0.0022 Depolar (P) -- 0.7500 0.1409 0.5905 Depolar (U) -- 0.8571 0.2470 0.7426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.04 0.02 0.00 0.00 0.00 0.00 2 1 0.58 0.24 0.00 -0.52 -0.21 0.00 0.00 0.00 0.00 3 6 0.02 0.00 -0.01 -0.02 0.00 0.01 0.04 0.01 0.02 4 1 0.04 0.02 0.07 -0.06 -0.04 -0.12 -0.14 -0.10 -0.29 5 1 -0.21 -0.04 0.01 0.26 0.05 -0.02 -0.36 -0.06 0.03 6 6 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.04 -0.01 0.02 7 1 -0.21 -0.04 -0.01 0.26 0.05 0.02 0.36 0.06 0.03 8 1 0.04 0.02 -0.07 -0.06 -0.04 0.12 0.14 0.10 -0.29 9 6 -0.05 -0.02 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 10 1 0.58 0.24 0.00 0.52 0.21 0.00 0.00 0.00 0.00 11 6 0.02 0.00 0.01 0.02 0.00 0.01 -0.04 -0.01 0.02 12 1 0.04 0.02 -0.07 0.06 0.04 -0.12 0.14 0.10 -0.29 13 1 -0.21 -0.04 -0.01 -0.26 -0.05 -0.02 0.36 0.06 0.03 14 6 0.02 0.00 -0.01 0.02 0.00 -0.01 0.04 0.01 0.02 15 1 -0.21 -0.04 0.01 -0.26 -0.05 0.02 -0.36 -0.06 0.03 16 1 0.04 0.02 0.07 0.06 0.04 0.12 -0.14 -0.10 -0.29 40 41 42 A B B Frequencies -- 3378.0280 3378.4085 3382.9219 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4885 7.4991 IR Inten -- 0.0001 0.0011 43.3176 Raman Activ -- 124.7204 93.3455 0.0021 Depolar (P) -- 0.6440 0.7500 0.7500 Depolar (U) -- 0.7835 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 2 1 0.16 0.06 0.00 0.00 0.00 0.00 -0.16 -0.07 0.00 3 6 -0.04 -0.01 -0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 4 1 0.14 0.10 0.28 0.13 0.10 0.28 -0.13 -0.09 -0.27 5 1 0.35 0.06 -0.03 0.37 0.06 -0.03 -0.36 -0.06 0.03 6 6 -0.04 -0.01 0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 7 1 0.35 0.06 0.03 -0.37 -0.06 -0.03 -0.36 -0.06 -0.03 8 1 0.14 0.10 -0.28 -0.13 -0.10 0.28 -0.13 -0.09 0.27 9 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 1 -0.16 -0.06 0.00 0.00 0.00 0.00 -0.16 -0.07 0.00 11 6 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 12 1 -0.14 -0.10 0.28 0.13 0.10 -0.28 -0.13 -0.09 0.27 13 1 -0.35 -0.06 -0.03 0.37 0.06 0.03 -0.36 -0.06 -0.03 14 6 0.04 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 15 1 -0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.36 -0.06 0.03 16 1 -0.14 -0.10 -0.28 -0.13 -0.10 -0.28 -0.13 -0.09 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.22779 447.44299 730.32408 X -0.02259 0.00000 0.99974 Y 0.99974 0.00000 0.02259 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22026 0.19358 0.11860 Rotational constants (GHZ): 4.58956 4.03346 2.47115 1 imaginary frequencies ignored. Zero-point vibrational energy 400695.3 (Joules/Mol) 95.76847 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.62 569.58 603.08 607.07 714.99 (Kelvin) 759.58 826.86 1260.61 1261.23 1302.47 1308.73 1466.23 1564.13 1578.56 1593.24 1633.35 1636.07 1675.97 1757.93 1794.54 1822.95 1968.12 2001.90 2031.53 2034.78 2266.47 2310.65 2413.83 2416.33 2418.16 2491.89 4746.69 4747.41 4753.58 4756.58 4772.09 4775.82 4852.14 4860.22 4860.77 4867.26 Zero-point correction= 0.152617 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124765 Sum of electronic and zero-point Energies= -231.466706 Sum of electronic and thermal Energies= -231.461346 Sum of electronic and thermal Enthalpies= -231.460402 Sum of electronic and thermal Free Energies= -231.494557 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.851 71.887 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.977 Vibrational 97.354 14.889 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.409468D-57 -57.387780 -132.140247 Total V=0 0.647009D+13 12.810910 29.498211 Vib (Bot) 0.218352D-69 -69.660843 -160.400018 Vib (Bot) 1 0.947568D+00 -0.023390 -0.053857 Vib (Bot) 2 0.451587D+00 -0.345259 -0.794988 Vib (Bot) 3 0.419176D+00 -0.377603 -0.869464 Vib (Bot) 4 0.415537D+00 -0.381390 -0.878184 Vib (Bot) 5 0.331624D+00 -0.479355 -1.103755 Vib (Bot) 6 0.303517D+00 -0.517817 -1.192317 Vib (Bot) 7 0.266557D+00 -0.574209 -1.322166 Vib (V=0) 0.345023D+01 0.537848 1.238440 Vib (V=0) 1 0.157139D+01 0.196285 0.451963 Vib (V=0) 2 0.117374D+01 0.069573 0.160198 Vib (V=0) 3 0.115246D+01 0.061627 0.141902 Vib (V=0) 4 0.115013D+01 0.060747 0.139876 Vib (V=0) 5 0.109998D+01 0.041384 0.095291 Vib (V=0) 6 0.108491D+01 0.035395 0.081499 Vib (V=0) 7 0.106662D+01 0.028008 0.064490 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.641601D+05 4.807265 11.069137 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015987 0.000022748 -0.000003684 2 1 0.000000877 -0.000004267 0.000002063 3 6 0.000011396 -0.000040502 -0.000050326 4 1 -0.000004344 0.000017799 -0.000015153 5 1 0.000007135 -0.000007382 -0.000026252 6 6 0.000013460 -0.000029794 0.000054429 7 1 0.000003877 -0.000006824 0.000023100 8 1 -0.000005160 0.000020213 0.000015822 9 6 -0.000015987 -0.000022748 -0.000003684 10 1 -0.000000877 0.000004267 0.000002063 11 6 -0.000011396 0.000040502 -0.000050326 12 1 0.000004344 -0.000017799 -0.000015153 13 1 -0.000007135 0.000007382 -0.000026252 14 6 -0.000013460 0.000029794 0.000054429 15 1 -0.000003877 0.000006824 0.000023100 16 1 0.000005160 -0.000020213 0.000015822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054429 RMS 0.000022159 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075037 RMS 0.000021245 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07446 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02070 0.02896 0.03080 0.04509 0.04662 Eigenvalues --- 0.04986 0.05228 0.06163 0.06298 0.06409 Eigenvalues --- 0.06665 0.06712 0.06837 0.07152 0.08317 Eigenvalues --- 0.08361 0.08699 0.10402 0.12716 0.13935 Eigenvalues --- 0.16255 0.17249 0.18074 0.36646 0.38830 Eigenvalues --- 0.38926 0.39057 0.39131 0.39253 0.39258 Eigenvalues --- 0.39639 0.39716 0.39821 0.39822 0.47151 Eigenvalues --- 0.51463 0.54386 Eigenvectors required to have negative eigenvalues: R6 R9 R2 R11 R3 1 0.55170 -0.55169 -0.14749 -0.14749 0.14748 R12 D11 D42 D4 D35 1 0.14748 -0.11263 -0.11263 -0.11263 -0.11263 Angle between quadratic step and forces= 65.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037820 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 7.51D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R2 2.62541 -0.00007 0.00000 -0.00007 -0.00007 2.62534 R3 2.62538 -0.00008 0.00000 -0.00004 -0.00004 2.62534 R4 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81863 -0.00003 0.00000 -0.00057 -0.00057 3.81806 R7 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R8 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R9 3.81869 -0.00001 0.00000 -0.00063 -0.00063 3.81806 R10 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R11 2.62541 -0.00007 0.00000 -0.00007 -0.00007 2.62534 R12 2.62538 -0.00008 0.00000 -0.00004 -0.00004 2.62534 R13 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R14 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 A1 2.06261 0.00001 0.00000 0.00022 0.00022 2.06283 A2 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A3 2.10364 -0.00004 0.00000 -0.00050 -0.00050 2.10314 A4 2.07705 -0.00003 0.00000 0.00002 0.00002 2.07707 A5 2.07503 0.00001 0.00000 -0.00028 -0.00028 2.07474 A6 1.77755 0.00001 0.00000 0.00007 0.00007 1.77762 A7 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 A8 1.75502 0.00001 0.00000 0.00026 0.00026 1.75528 A9 1.68316 -0.00001 0.00000 0.00000 0.00000 1.68316 A10 2.07503 0.00001 0.00000 -0.00029 -0.00029 2.07474 A11 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A12 1.77751 0.00001 0.00000 0.00011 0.00011 1.77762 A13 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A14 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A15 1.75496 0.00002 0.00000 0.00032 0.00032 1.75528 A16 2.06261 0.00001 0.00000 0.00022 0.00022 2.06283 A17 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A18 2.10364 -0.00004 0.00000 -0.00050 -0.00050 2.10314 A19 1.77755 0.00001 0.00000 0.00007 0.00007 1.77762 A20 1.75502 0.00001 0.00000 0.00026 0.00026 1.75528 A21 1.68316 -0.00001 0.00000 0.00000 0.00000 1.68316 A22 2.07705 -0.00003 0.00000 0.00002 0.00002 2.07707 A23 2.07503 0.00001 0.00000 -0.00028 -0.00028 2.07474 A24 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 A25 1.77751 0.00001 0.00000 0.00011 0.00011 1.77762 A26 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A27 1.75496 0.00002 0.00000 0.00032 0.00032 1.75528 A28 2.07503 0.00001 0.00000 -0.00029 -0.00029 2.07474 A29 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A30 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 D1 0.31505 0.00001 0.00000 0.00052 0.00052 0.31556 D2 2.87084 0.00000 0.00000 0.00020 0.00020 2.87103 D3 -1.59239 -0.00001 0.00000 0.00014 0.00014 -1.59224 D4 3.10223 0.00001 0.00000 0.00046 0.00046 3.10268 D5 -0.62517 0.00000 0.00000 0.00014 0.00014 -0.62503 D6 1.19479 -0.00001 0.00000 0.00008 0.00008 1.19487 D7 -2.87095 0.00000 0.00000 -0.00009 -0.00009 -2.87103 D8 -0.31502 -0.00001 0.00000 -0.00054 -0.00054 -0.31556 D9 1.59233 0.00001 0.00000 -0.00008 -0.00008 1.59224 D10 0.62505 0.00000 0.00000 -0.00002 -0.00002 0.62503 D11 -3.10221 -0.00001 0.00000 -0.00048 -0.00048 -3.10268 D12 -1.19486 0.00001 0.00000 -0.00002 -0.00002 -1.19487 D13 -0.95894 -0.00003 0.00000 -0.00056 -0.00056 -0.95950 D14 -3.10383 -0.00001 0.00000 -0.00070 -0.00070 -3.10453 D15 1.15923 -0.00002 0.00000 -0.00084 -0.00084 1.15839 D16 -3.10383 -0.00001 0.00000 -0.00070 -0.00070 -3.10453 D17 1.03447 0.00001 0.00000 -0.00085 -0.00085 1.03362 D18 -0.98566 -0.00001 0.00000 -0.00098 -0.00098 -0.98664 D19 1.15923 -0.00002 0.00000 -0.00084 -0.00084 1.15839 D20 -0.98566 -0.00001 0.00000 -0.00098 -0.00098 -0.98664 D21 -3.00578 -0.00002 0.00000 -0.00112 -0.00112 -3.00690 D22 0.95911 0.00003 0.00000 0.00039 0.00039 0.95950 D23 -1.15905 0.00002 0.00000 0.00066 0.00066 -1.15839 D24 3.10400 0.00001 0.00000 0.00054 0.00054 3.10453 D25 -1.15905 0.00002 0.00000 0.00066 0.00066 -1.15839 D26 3.00598 0.00002 0.00000 0.00092 0.00092 3.00690 D27 0.98584 0.00001 0.00000 0.00080 0.00080 0.98664 D28 3.10400 0.00001 0.00000 0.00054 0.00054 3.10453 D29 0.98584 0.00001 0.00000 0.00080 0.00080 0.98664 D30 -1.03430 -0.00001 0.00000 0.00068 0.00068 -1.03362 D31 -1.59239 -0.00001 0.00000 0.00014 0.00014 -1.59224 D32 0.31505 0.00001 0.00000 0.00052 0.00052 0.31556 D33 2.87084 0.00000 0.00000 0.00020 0.00020 2.87103 D34 1.19479 -0.00001 0.00000 0.00008 0.00008 1.19487 D35 3.10223 0.00001 0.00000 0.00046 0.00046 3.10268 D36 -0.62517 0.00000 0.00000 0.00014 0.00014 -0.62503 D37 1.59233 0.00001 0.00000 -0.00008 -0.00008 1.59224 D38 -2.87095 0.00000 0.00000 -0.00009 -0.00009 -2.87103 D39 -0.31502 -0.00001 0.00000 -0.00054 -0.00054 -0.31556 D40 -1.19486 0.00001 0.00000 -0.00002 -0.00002 -1.19487 D41 0.62505 0.00000 0.00000 -0.00002 -0.00002 0.62503 D42 -3.10221 -0.00001 0.00000 -0.00048 -0.00048 -3.10268 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001508 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-1.581507D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0208 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1788 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1774 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5297 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0064 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8903 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8463 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8145 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5552 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.4379 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8904 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0083 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.8438 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8164 -DE/DX = 0.0 ! ! A14 A(7,6,14) 96.4367 -DE/DX = 0.0 ! ! A15 A(8,6,14) 100.552 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1788 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1774 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5297 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8463 -DE/DX = 0.0 ! ! A20 A(3,11,12) 100.5552 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.4379 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0064 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8903 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8145 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8438 -DE/DX = 0.0 ! ! A26 A(6,14,15) 96.4367 -DE/DX = 0.0 ! ! A27 A(6,14,16) 100.552 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8904 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0083 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8164 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0508 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4869 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.237 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7444 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8196 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 68.4566 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.4932 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0495 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 91.2336 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.8129 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7434 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -68.4603 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.9435 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.8365 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 66.419 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.8365 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 59.2705 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.4741 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 66.419 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.4741 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -172.2186 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.9529 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) -66.4086 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) 177.8459 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -66.4086 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 172.2299 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.4844 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 177.8459 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.4844 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -59.261 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -91.237 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0508 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4869 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 68.4566 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7444 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8196 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 91.2336 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.4932 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.0495 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -68.4603 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 35.8129 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.7434 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RHF|3-21G|C6H10|SG2613|28-Oct-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||bo nd_opt||0,1|C,0.2791508948,1.4121016426,-0.0000208907|H,1.2816039931,1 .8026964177,-0.0000705634|C,-0.2555629529,0.9775118435,1.2063708875|H, 0.2006273668,1.3005093728,2.1257966884|H,-1.3164136916,0.8246610031,1. 2788024394|C,-0.2556407186,0.9775072504,-1.2063581311|H,-1.3164775438, 0.8245528541,-1.2786847212|H,0.2004711101,1.3004644735,-2.1258357092|C ,-0.2791508948,-1.4121016426,-0.0000208907|H,-1.2816039931,-1.80269641 77,-0.0000705634|C,0.2555629529,-0.9775118435,1.2063708875|H,-0.200627 3668,-1.3005093728,2.1257966884|H,1.3164136916,-0.8246610031,1.2788024 394|C,0.2556407186,-0.9775072504,-1.2063581311|H,1.3164775438,-0.82455 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 28 14:56:59 2015.